4-[(2-methylphenyl)methylsulfinyl]benzoic acid

C15H14O3S — CID 60709126

IUPAC4-[(2-methylphenyl)methylsulfinyl]benzoic acid
SMILESCc1ccccc1CS(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H14O3S/c1-11-4-2-3-5-13(11)10-19(18)14-8-6-12(7-9-14)15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChIKeyZMWZNQLITVTDTA-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.00
Rot. Bonds4

About 4-[(2-methylphenyl)methylsulfinyl]benzoic acid

4-[(2-methylphenyl)methylsulfinyl]benzoic acid (PubChem CID 60709126) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methylsulfinyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-methylphenyl)methylsulfinyl]benzoic acid
PubChem CID60709126
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name4-[(2-methylphenyl)methylsulfinyl]benzoic acid
SMILESCc1ccccc1CS(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H14O3S/c1-11-4-2-3-5-13(11)10-19(18)14-8-6-12(7-9-14)15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChIKeyZMWZNQLITVTDTA-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-[2-[(3,4-dimethylphenyl)sulfinylmethyl]phenyl]acetic acid
CID 115463227
2,2-dimethyl-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
CID 79620791
1-(3,4-dichlorophenyl)-2-[(2-methylphenyl)methylsulfinyl]ethanone
CID 64635884
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid
CID 3471032
2-[(3-methylphenyl)sulfinylmethyl]benzoic acid
CID 61303781
4-[(4-carbamoylphenyl)methylsulfinyl]benzoic acid
CID 60709196
4-[(2-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid
CID 60709209
4-[(4-methoxyphenyl)sulfinylmethyl]benzoic acid
CID 60710231
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6459710
2-(2-methylphenyl)acetic acid
CID 67440217
4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid
CID 17059873
4-[3-(2-methylphenyl)propoxy]benzoic acid
CID 70113014

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methylsulfinyl]benzoic acid?
The IUPAC name of 4-[(2-methylphenyl)methylsulfinyl]benzoic acid (CID 60709126) is 4-[(2-methylphenyl)methylsulfinyl]benzoic acid.
What is the SMILES notation for 4-[(2-methylphenyl)methylsulfinyl]benzoic acid?
The canonical SMILES for 4-[(2-methylphenyl)methylsulfinyl]benzoic acid is Cc1ccccc1CS(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2-methylphenyl)methylsulfinyl]benzoic acid?
The InChIKey is ZMWZNQLITVTDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c1-11-4-2-3-5-13(11)10-19(18)14-8-6-12(7-9-14)15(16)17/h2-9H,10H2,1H3,(H,16,17).
What are the key properties of 4-[(2-methylphenyl)methylsulfinyl]benzoic acid?
4-[(2-methylphenyl)methylsulfinyl]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 4-[(2-methylphenyl)methylsulfinyl]benzoic acid is sourced from PubChem (CID 60709126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).