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

C15H11ClO3S — CID 737178

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H11ClO3S/c16-11-7-5-10(6-8-11)13(17)9-20-14-4-2-1-3-12(14)15(18)19/h1-8H,9H2,(H,18,19)
InChIKeySWPTTWQFPBNDMV-UHFFFAOYSA-N
MW306.77 g/mol
LogP4.01
Rot. Bonds5

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

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 737178) has the molecular formula C15H11ClO3S and a molecular weight of 306.77 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID737178
Molecular FormulaC15H11ClO3S
Molecular Weight306.77 g/mol
Exact Mass306.01
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H11ClO3S/c16-11-7-5-10(6-8-11)13(17)9-20-14-4-2-1-3-12(14)15(18)19/h1-8H,9H2,(H,18,19)
InChIKeySWPTTWQFPBNDMV-UHFFFAOYSA-N
XLogP4.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzoic acid (CID 737178) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzoic acid is O=C(CSc1ccccc1C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is SWPTTWQFPBNDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO3S/c16-11-7-5-10(6-8-11)13(17)9-20-14-4-2-1-3-12(14)15(18)19/h1-8H,9H2,(H,18,19).
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzoic acid?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 306.77 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 737178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).