4-[(4-chloro-2-fluorophenyl)methylsulfonyl]benzoic acid

C14H10ClFO4S — CID 114849298

IUPAC4-[(4-chloro-2-fluorophenyl)methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Cc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C14H10ClFO4S/c15-11-4-1-10(13(16)7-11)8-21(19,20)12-5-2-9(3-6-12)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyLRGHUCAERJNNKD-UHFFFAOYSA-N
MW328.75 g/mol
LogP3.15
Rot. Bonds4

About 4-[(4-chloro-2-fluorophenyl)methylsulfonyl]benzoic acid

4-[(4-chloro-2-fluorophenyl)methylsulfonyl]benzoic acid (PubChem CID 114849298) has the molecular formula C14H10ClFO4S and a molecular weight of 328.75 g/mol. Its IUPAC name is 4-[(4-chloro-2-fluorophenyl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-chloro-2-fluorophenyl)methylsulfonyl]benzoic acid
PubChem CID114849298
Molecular FormulaC14H10ClFO4S
Molecular Weight328.75 g/mol
Exact Mass328.00
IUPAC Name4-[(4-chloro-2-fluorophenyl)methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Cc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C14H10ClFO4S/c15-11-4-1-10(13(16)7-11)8-21(19,20)12-5-2-9(3-6-12)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyLRGHUCAERJNNKD-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-[(2,5-difluorophenyl)methylsulfonyl]benzoic acid
CID 60972281
4-[(4-chloro-3-fluorophenyl)methylsulfonyl]benzoic acid
CID 107881342
2-[(4-chloro-2-fluorophenyl)methylsulfonyl]acetic acid
CID 114849296
4-bromo-1-[(4-chlorophenyl)sulfonylmethyl]-2-fluorobenzene
CID 604533
4-[(4-chloro-2-fluorophenyl)sulfamoyl]benzoic acid
CID 8501109
2,4-difluoro-1-[(4-fluorophenyl)sulfonylmethyl]benzene
CID 64717962
2-(4-chloro-2-fluorophenyl)acetic acid
CID 2757563
4-[(3-chlorophenyl)sulfonylmethyl]benzoic acid
CID 62646802
3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzoic acid
CID 157440067
2-(4-chloro-2-fluorophenyl)-1-(4-chlorophenyl)ethanone
CID 114853604
4-[(5-chloro-2-fluorophenyl)methyl]benzoic acid
CID 116927200
[5-chloro-2-[(4-chlorophenyl)sulfonylmethyl]phenyl]-pyridin-4-ylmethanone
CID 58051611

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-fluorophenyl)methylsulfonyl]benzoic acid?
The IUPAC name of 4-[(4-chloro-2-fluorophenyl)methylsulfonyl]benzoic acid (CID 114849298) is 4-[(4-chloro-2-fluorophenyl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-[(4-chloro-2-fluorophenyl)methylsulfonyl]benzoic acid?
The canonical SMILES for 4-[(4-chloro-2-fluorophenyl)methylsulfonyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)Cc2ccc(Cl)cc2F)cc1.
What is the InChIKey of 4-[(4-chloro-2-fluorophenyl)methylsulfonyl]benzoic acid?
The InChIKey is LRGHUCAERJNNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFO4S/c15-11-4-1-10(13(16)7-11)8-21(19,20)12-5-2-9(3-6-12)14(17)18/h1-7H,8H2,(H,17,18).
What are the key properties of 4-[(4-chloro-2-fluorophenyl)methylsulfonyl]benzoic acid?
4-[(4-chloro-2-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-2-fluorophenyl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 114849298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).