5-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylbenzoic acid

C15H12ClFO3S — CID 103049333

IUPAC5-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)Cc2cc(Cl)ccc2F)cc1C(=O)O
InChIInChI=1S/C15H12ClFO3S/c1-9-2-4-12(7-13(9)15(18)19)21(20)8-10-6-11(16)3-5-14(10)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyUNDMYSAAVLJNFJ-UHFFFAOYSA-N
MW326.78 g/mol
LogP3.79
Rot. Bonds4

About 5-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylbenzoic acid

5-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylbenzoic acid (PubChem CID 103049333) has the molecular formula C15H12ClFO3S and a molecular weight of 326.78 g/mol. Its IUPAC name is 5-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylbenzoic acid
PubChem CID103049333
Molecular FormulaC15H12ClFO3S
Molecular Weight326.78 g/mol
Exact Mass326.02
IUPAC Name5-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)Cc2cc(Cl)ccc2F)cc1C(=O)O
InChIInChI=1S/C15H12ClFO3S/c1-9-2-4-12(7-13(9)15(18)19)21(20)8-10-6-11(16)3-5-14(10)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyUNDMYSAAVLJNFJ-UHFFFAOYSA-N
XLogP3.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3,5-difluorophenyl)methylsulfinyl]-2-methylbenzoic acid
CID 105407425
4-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylaniline
CID 103051912
3-[(4-bromophenyl)sulfinylmethyl]-4-fluorobenzoic acid
CID 107453528
3-[(2,5-dichlorophenyl)sulfinylmethyl]-4-fluorobenzoic acid
CID 107453506
2-[(5-chloro-2-fluorophenyl)methylsulfinyl]acetic acid
CID 103049315
5-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116632557
3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]furan-2-carboxylic acid
CID 113318087
2-(4-chloro-3-fluorophenyl)-1-(5-chloro-2-methylphenyl)ethanone
CID 107890538
1-(5-chloro-2-methylphenyl)-2-(2,5-dichlorophenyl)ethanone
CID 114973852
2-[2-[(3,4-dimethylphenyl)sulfinylmethyl]phenyl]acetic acid
CID 115463227
2-chloro-5-[(4-methyl-1,3-thiazol-2-yl)methylsulfinyl]benzoic acid
CID 113371867
4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80728325

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylbenzoic acid?
The IUPAC name of 5-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylbenzoic acid (CID 103049333) is 5-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylbenzoic acid is Cc1ccc(S(=O)Cc2cc(Cl)ccc2F)cc1C(=O)O.
What is the InChIKey of 5-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylbenzoic acid?
The InChIKey is UNDMYSAAVLJNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFO3S/c1-9-2-4-12(7-13(9)15(18)19)21(20)8-10-6-11(16)3-5-14(10)17/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 5-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylbenzoic acid?
5-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylbenzoic acid has a molecular weight of 326.78 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylbenzoic acid is sourced from PubChem (CID 103049333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).