2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzoic acid

C16H14O3S — CID 2858262

IUPAC2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzoic acid
SMILESCc1ccc(C(=O)CSc2ccccc2C(=O)O)cc1
InChIInChI=1S/C16H14O3S/c1-11-6-8-12(9-7-11)14(17)10-20-15-5-3-2-4-13(15)16(18)19/h2-9H,10H2,1H3,(H,18,19)
InChIKeyDEEGCOZZZOJFEJ-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.67
Rot. Bonds5

About 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzoic acid

2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 2858262) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID2858262
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Name2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzoic acid
SMILESCc1ccc(C(=O)CSc2ccccc2C(=O)O)cc1
InChIInChI=1S/C16H14O3S/c1-11-6-8-12(9-7-11)14(17)10-20-15-5-3-2-4-13(15)16(18)19/h2-9H,10H2,1H3,(H,18,19)
InChIKeyDEEGCOZZZOJFEJ-UHFFFAOYSA-N
XLogP3.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzoic acid (CID 2858262) is 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzoic acid is Cc1ccc(C(=O)CSc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is DEEGCOZZZOJFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S/c1-11-6-8-12(9-7-11)14(17)10-20-15-5-3-2-4-13(15)16(18)19/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzoic acid?
2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 286.35 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 2858262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).