2-ethylsulfinylbenzoic acid

C9H10O3S — CID 2997876

IUPAC2-ethylsulfinylbenzoic acid
SMILESCCS(=O)c1ccccc1C(=O)O
InChIInChI=1S/C9H10O3S/c1-2-13(12)8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
InChIKeyOCMTWLNYDCQWEG-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.51
Rot. Bonds3

About 2-ethylsulfinylbenzoic acid

2-ethylsulfinylbenzoic acid (PubChem CID 2997876) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 2-ethylsulfinylbenzoic acid.

Molecular Properties

Compound Name2-ethylsulfinylbenzoic acid
PubChem CID2997876
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name2-ethylsulfinylbenzoic acid
SMILESCCS(=O)c1ccccc1C(=O)O
InChIInChI=1S/C9H10O3S/c1-2-13(12)8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
InChIKeyOCMTWLNYDCQWEG-UHFFFAOYSA-N
XLogP1.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfinylbenzoic acid?
The IUPAC name of 2-ethylsulfinylbenzoic acid (CID 2997876) is 2-ethylsulfinylbenzoic acid.
What is the SMILES notation for 2-ethylsulfinylbenzoic acid?
The canonical SMILES for 2-ethylsulfinylbenzoic acid is CCS(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-ethylsulfinylbenzoic acid?
The InChIKey is OCMTWLNYDCQWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-2-13(12)8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11).
What are the key properties of 2-ethylsulfinylbenzoic acid?
2-ethylsulfinylbenzoic acid has a molecular weight of 198.24 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfinylbenzoic acid is sourced from PubChem (CID 2997876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).