2-fluoro-5-[(2-methylphenyl)methylsulfonyl]benzoic acid

C15H13FO4S — CID 43323588

IUPAC2-fluoro-5-[(2-methylphenyl)methylsulfonyl]benzoic acid
SMILESCc1ccccc1CS(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C15H13FO4S/c1-10-4-2-3-5-11(10)9-21(19,20)12-6-7-14(16)13(8-12)15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyISOAIHVGFRIXIV-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.81
Rot. Bonds4

About 2-fluoro-5-[(2-methylphenyl)methylsulfonyl]benzoic acid

2-fluoro-5-[(2-methylphenyl)methylsulfonyl]benzoic acid (PubChem CID 43323588) has the molecular formula C15H13FO4S and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-fluoro-5-[(2-methylphenyl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(2-methylphenyl)methylsulfonyl]benzoic acid
PubChem CID43323588
Molecular FormulaC15H13FO4S
Molecular Weight308.33 g/mol
Exact Mass308.05
IUPAC Name2-fluoro-5-[(2-methylphenyl)methylsulfonyl]benzoic acid
SMILESCc1ccccc1CS(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C15H13FO4S/c1-10-4-2-3-5-11(10)9-21(19,20)12-6-7-14(16)13(8-12)15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyISOAIHVGFRIXIV-UHFFFAOYSA-N
XLogP2.81
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-(pyridin-2-ylmethylsulfonyl)benzoic acid
CID 43323590
5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]-2-fluorobenzoic acid
CID 43323577
2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid
CID 43323585
2-fluoro-5-(6-hydroxyhexylsulfonyl)benzoic acid
CID 107704282
2-fluoro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid
CID 43323578
1-[4-[(2-methylphenyl)methylsulfonyl]phenyl]butan-1-one
CID 94779610
2-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid
CID 103134416
5-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid
CID 65253042
2-[(2-fluorophenyl)methylsulfonyl]naphthalene
CID 56732613
5-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-fluorobenzoic acid
CID 116521920
5-(2-fluoroethylsulfonyl)-2-methylbenzoic acid
CID 80694446
5-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 61489074

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(2-methylphenyl)methylsulfonyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[(2-methylphenyl)methylsulfonyl]benzoic acid (CID 43323588) is 2-fluoro-5-[(2-methylphenyl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(2-methylphenyl)methylsulfonyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(2-methylphenyl)methylsulfonyl]benzoic acid is Cc1ccccc1CS(=O)(=O)c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-[(2-methylphenyl)methylsulfonyl]benzoic acid?
The InChIKey is ISOAIHVGFRIXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO4S/c1-10-4-2-3-5-11(10)9-21(19,20)12-6-7-14(16)13(8-12)15(17)18/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 2-fluoro-5-[(2-methylphenyl)methylsulfonyl]benzoic acid?
2-fluoro-5-[(2-methylphenyl)methylsulfonyl]benzoic acid has a molecular weight of 308.33 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(2-methylphenyl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 43323588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).