4-[(4-chloro-3-fluorophenyl)methylsulfonyl]benzoic acid

C14H10ClFO4S — CID 107881342

IUPAC4-[(4-chloro-3-fluorophenyl)methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Cc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C14H10ClFO4S/c15-12-6-1-9(7-13(12)16)8-21(19,20)11-4-2-10(3-5-11)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyWTGFZIVYKYCHCH-UHFFFAOYSA-N
MW328.75 g/mol
LogP3.15
Rot. Bonds4

About 4-[(4-chloro-3-fluorophenyl)methylsulfonyl]benzoic acid

4-[(4-chloro-3-fluorophenyl)methylsulfonyl]benzoic acid (PubChem CID 107881342) has the molecular formula C14H10ClFO4S and a molecular weight of 328.75 g/mol. Its IUPAC name is 4-[(4-chloro-3-fluorophenyl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-chloro-3-fluorophenyl)methylsulfonyl]benzoic acid
PubChem CID107881342
Molecular FormulaC14H10ClFO4S
Molecular Weight328.75 g/mol
Exact Mass328.00
IUPAC Name4-[(4-chloro-3-fluorophenyl)methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Cc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C14H10ClFO4S/c15-12-6-1-9(7-13(12)16)8-21(19,20)11-4-2-10(3-5-11)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyWTGFZIVYKYCHCH-UHFFFAOYSA-N
XLogP3.15
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chloro-2-fluorophenyl)methylsulfonyl]benzoic acid
CID 114849298
4-[(4-chloro-3-fluorophenyl)methylsulfinyl]benzoic acid
CID 107885639
4-[(4-iodophenyl)methylsulfonyl]benzoic acid
CID 65478427
4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378
4-chloro-3-fluorobenzoic acid
CID 2736536
4-[(3,5-dimethylphenyl)methylsulfonyl]benzoic acid
CID 61030223
4-[(3-chlorophenyl)sulfonylmethyl]benzoic acid
CID 62646802
4-[(3-methylphenyl)methylsulfonyl]benzoic acid
CID 24710637
4-[(2,5-difluorophenyl)methylsulfonyl]benzoic acid
CID 60972281
4-[(4-chloro-3-fluorophenyl)methylsulfonyl]-3,5-difluoroaniline
CID 107885871
2-chloro-5-[(4-fluorophenyl)sulfonylmethyl]aniline
CID 43444225
4-(benzenesulfonylmethyl)-1,2-dichlorobenzene
CID 10968615

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-fluorophenyl)methylsulfonyl]benzoic acid?
The IUPAC name of 4-[(4-chloro-3-fluorophenyl)methylsulfonyl]benzoic acid (CID 107881342) is 4-[(4-chloro-3-fluorophenyl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-[(4-chloro-3-fluorophenyl)methylsulfonyl]benzoic acid?
The canonical SMILES for 4-[(4-chloro-3-fluorophenyl)methylsulfonyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)Cc2ccc(Cl)c(F)c2)cc1.
What is the InChIKey of 4-[(4-chloro-3-fluorophenyl)methylsulfonyl]benzoic acid?
The InChIKey is WTGFZIVYKYCHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFO4S/c15-12-6-1-9(7-13(12)16)8-21(19,20)11-4-2-10(3-5-11)14(17)18/h1-7H,8H2,(H,17,18).
What are the key properties of 4-[(4-chloro-3-fluorophenyl)methylsulfonyl]benzoic acid?
4-[(4-chloro-3-fluorophenyl)methylsulfonyl]benzoic acid has a molecular weight of 328.75 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-fluorophenyl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 107881342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).