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1000339-82-1

1000339-82-1

3-[2-Fluoro-4-(methylsulphonyl)phenoxy]benzoic acid

Synonyms
  • 1000339-82-1
  • 3-[2-fluoro-4-(methylsulphonyl)phenoxy]benzoic acid
  • 3-[(2-Fluoro-4-methylsulfonyl)phenoxy]benzoic acid
  • 3-(2-Fluoro-4-(methylsulfonyl)phenoxy)benzoic acid
  • 3-(2-fluoro-4-methylsulfonylphenoxy)benzoic acid
Molecular Formula
C14H11FO5S

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Molecular Formula
C14H11FO5S
Iupac Name
3-(2-fluoro-4-methylsulfonylphenoxy)benzoic acid
Canonical Smiles
CS(=O)(=O)C1=CC(=C(C=C1)OC2=CC=CC(=C2)C(=O)O)F
StdInChi
InChI=1S/C14H11FO5S/c1-21(18,19)11-5-6-13(12(15)8-11)20-10-4-2-3-9(7-10)14(16)17/h2-8H,1H3,(H,16,17)
StdInChiKey
XIWWPAYQKYCESV-UHFFFAOYSA-N
Molecular Weight
310.30
Exact Mass
310.03112278
Average Mass
310.297 Da
Monoisotopic Mass
310.03112278
Boiling Point
497.9±45.0 °C at 760 mmHg
Flash Point
254.9±28.7 °C
Density
1.4±0.1 g/cm3
Vapour Pressure
0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization
80.7±3.0 kJ/mol
Refractive Index
1.583
Molar Refractivity
73.0±0.4 cm3
Polar Surface Area
89 Ų
Polarizability
29.0±0.5 10-24cm3
Surface Tension
50.8±3.0 dyne/cm
Molar Volume
218.5±3.0 cm3
xLogP3AA
2.3
Acd LogP
3.17
Acd LogD Ph55
1.45
Acd Bcf Ph55
3.07
Acd Koc Ph55
27.40
Acd LogD Ph74
0.05
Acd Bcf Ph74
1.00
Acd Koc Ph74
1.10
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
4
Heavy Atom Count
21
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently Bonded Unit Count
1
H Bond Acceptors
5
H Bond Donors
1
Freely Rotating Bonds
4
Rule of 5 Violations
0
Formal Charge
0
Complexity
472
Compound is Canonicalized
Yes

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