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

C17H16O3S — CID 4120715

IUPAC2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanylbenzoic acid
SMILESCCc1ccc(C(=O)CSc2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H16O3S/c1-2-12-7-9-13(10-8-12)15(18)11-21-16-6-4-3-5-14(16)17(19)20/h3-10H,2,11H2,1H3,(H,19,20)
InChIKeyPTHNBNXHWCFLHA-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.92
Rot. Bonds6

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

2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 4120715) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID4120715
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanylbenzoic acid
SMILESCCc1ccc(C(=O)CSc2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H16O3S/c1-2-12-7-9-13(10-8-12)15(18)11-21-16-6-4-3-5-14(16)17(19)20/h3-10H,2,11H2,1H3,(H,19,20)
InChIKeyPTHNBNXHWCFLHA-UHFFFAOYSA-N
XLogP3.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanylbenzoic acid (CID 4120715) is 2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanylbenzoic acid is CCc1ccc(C(=O)CSc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is PTHNBNXHWCFLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-2-12-7-9-13(10-8-12)15(18)11-21-16-6-4-3-5-14(16)17(19)20/h3-10H,2,11H2,1H3,(H,19,20).
What are the key properties of 2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanylbenzoic acid?
2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 300.38 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 4120715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).