2-[(3-methylphenyl)sulfinylmethyl]benzoic acid

C15H14O3S — CID 61303781

IUPAC2-[(3-methylphenyl)sulfinylmethyl]benzoic acid
SMILESCc1cccc(S(=O)Cc2ccccc2C(=O)O)c1
InChIInChI=1S/C15H14O3S/c1-11-5-4-7-13(9-11)19(18)10-12-6-2-3-8-14(12)15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChIKeyUUQFPGJHYOAUEN-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.00
Rot. Bonds4

About 2-[(3-methylphenyl)sulfinylmethyl]benzoic acid

2-[(3-methylphenyl)sulfinylmethyl]benzoic acid (PubChem CID 61303781) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-[(3-methylphenyl)sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)sulfinylmethyl]benzoic acid
PubChem CID61303781
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name2-[(3-methylphenyl)sulfinylmethyl]benzoic acid
SMILESCc1cccc(S(=O)Cc2ccccc2C(=O)O)c1
InChIInChI=1S/C15H14O3S/c1-11-5-4-7-13(9-11)19(18)10-12-6-2-3-8-14(12)15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChIKeyUUQFPGJHYOAUEN-UHFFFAOYSA-N
XLogP3.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methylphenyl)sulfinyl-1-phenylethanone
CID 64639967
2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid
CID 62769683
methyl 2-[(3-chlorophenyl)sulfinylmethyl]benzoate
CID 82969751
(2-carboxyphenyl)methanesulfinate
CID 57244136
2-(tert-butylsulfinylmethyl)benzoic acid
CID 61302749
4-[(2-methylphenyl)methylsulfinyl]benzoic acid
CID 60709126
2-[(2-methoxyphenyl)sulfinylmethyl]benzoic acid
CID 61290747
2-[2-[(3,4-dimethylphenyl)sulfinylmethyl]phenyl]acetic acid
CID 115463227
2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzoic acid
CID 115923659
4-[(3-methylphenyl)sulfinylmethyl]aniline
CID 55138942
methyl 2-[(3,4-dichlorophenyl)sulfinylmethyl]benzoate
CID 82956938
phthalic acid;toluene
CID 174855044

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)sulfinylmethyl]benzoic acid?
The IUPAC name of 2-[(3-methylphenyl)sulfinylmethyl]benzoic acid (CID 61303781) is 2-[(3-methylphenyl)sulfinylmethyl]benzoic acid.
What is the SMILES notation for 2-[(3-methylphenyl)sulfinylmethyl]benzoic acid?
The canonical SMILES for 2-[(3-methylphenyl)sulfinylmethyl]benzoic acid is Cc1cccc(S(=O)Cc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[(3-methylphenyl)sulfinylmethyl]benzoic acid?
The InChIKey is UUQFPGJHYOAUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c1-11-5-4-7-13(9-11)19(18)10-12-6-2-3-8-14(12)15(16)17/h2-9H,10H2,1H3,(H,16,17).
What are the key properties of 2-[(3-methylphenyl)sulfinylmethyl]benzoic acid?
2-[(3-methylphenyl)sulfinylmethyl]benzoic acid has a molecular weight of 274.34 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)sulfinylmethyl]benzoic acid is sourced from PubChem (CID 61303781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).