4-[(2,5-difluorophenyl)methylsulfonyl]benzoic acid

C14H10F2O4S — CID 60972281

IUPAC4-[(2,5-difluorophenyl)methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Cc2cc(F)ccc2F)cc1
InChIInChI=1S/C14H10F2O4S/c15-11-3-6-13(16)10(7-11)8-21(19,20)12-4-1-9(2-5-12)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyASENFEAUWTWBCX-UHFFFAOYSA-N
MW312.29 g/mol
LogP2.64
Rot. Bonds4

About 4-[(2,5-difluorophenyl)methylsulfonyl]benzoic acid

4-[(2,5-difluorophenyl)methylsulfonyl]benzoic acid (PubChem CID 60972281) has the molecular formula C14H10F2O4S and a molecular weight of 312.29 g/mol. Its IUPAC name is 4-[(2,5-difluorophenyl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[(2,5-difluorophenyl)methylsulfonyl]benzoic acid
PubChem CID60972281
Molecular FormulaC14H10F2O4S
Molecular Weight312.29 g/mol
Exact Mass312.03
IUPAC Name4-[(2,5-difluorophenyl)methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Cc2cc(F)ccc2F)cc1
InChIInChI=1S/C14H10F2O4S/c15-11-3-6-13(16)10(7-11)8-21(19,20)12-4-1-9(2-5-12)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyASENFEAUWTWBCX-UHFFFAOYSA-N
XLogP2.64
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chloro-2-fluorophenyl)methylsulfonyl]benzoic acid
CID 114849298
2,4-difluoro-1-[(4-fluorophenyl)sulfonylmethyl]benzene
CID 64717962
4-[(2,5-difluorophenyl)methylsulfanyl]benzoic acid
CID 54948936
4-[(4-chloro-3-fluorophenyl)methylsulfonyl]benzoic acid
CID 107881342
2-(2,5-difluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 115736591
[2-[(4-chlorophenyl)sulfonylmethyl]-5-fluorophenyl]methanamine
CID 64697361
[2-[(4-chlorophenyl)sulfonylmethyl]-4-fluorophenyl]methanamine
CID 64763606
(2,5-difluorophenyl)methanesulfonyl fluoride
CID 138392013
1-fluoro-2-[(4-fluorophenyl)sulfonylmethyl]benzene
CID 60777072
3-bromo-4-[(3-fluorophenyl)sulfonylmethyl]benzoic acid
CID 102766383
1-[3-[(4-fluorophenyl)sulfonylmethyl]-4-hydroxyphenyl]ethanone
CID 106584649
4-[(3,5-dimethylphenyl)methylsulfonyl]benzoic acid
CID 61030223

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-difluorophenyl)methylsulfonyl]benzoic acid?
The IUPAC name of 4-[(2,5-difluorophenyl)methylsulfonyl]benzoic acid (CID 60972281) is 4-[(2,5-difluorophenyl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-[(2,5-difluorophenyl)methylsulfonyl]benzoic acid?
The canonical SMILES for 4-[(2,5-difluorophenyl)methylsulfonyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)Cc2cc(F)ccc2F)cc1.
What is the InChIKey of 4-[(2,5-difluorophenyl)methylsulfonyl]benzoic acid?
The InChIKey is ASENFEAUWTWBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2O4S/c15-11-3-6-13(16)10(7-11)8-21(19,20)12-4-1-9(2-5-12)14(17)18/h1-7H,8H2,(H,17,18).
What are the key properties of 4-[(2,5-difluorophenyl)methylsulfonyl]benzoic acid?
4-[(2,5-difluorophenyl)methylsulfonyl]benzoic acid has a molecular weight of 312.29 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-difluorophenyl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 60972281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).