3-(methylsulfinylmethyl)benzoic acid

C9H10O3S — CID 9106675

IUPAC3-(methylsulfinylmethyl)benzoic acid
SMILESCS(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C9H10O3S/c1-13(12)6-7-3-2-4-8(5-7)9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKeyHNKXRQQFQWARSQ-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.26
Rot. Bonds3

About 3-(methylsulfinylmethyl)benzoic acid

3-(methylsulfinylmethyl)benzoic acid (PubChem CID 9106675) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 3-(methylsulfinylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(methylsulfinylmethyl)benzoic acid
PubChem CID9106675
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name3-(methylsulfinylmethyl)benzoic acid
SMILESCS(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C9H10O3S/c1-13(12)6-7-3-2-4-8(5-7)9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKeyHNKXRQQFQWARSQ-UHFFFAOYSA-N
XLogP1.26
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 ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfinylmethyl)benzoic acid?
The IUPAC name of 3-(methylsulfinylmethyl)benzoic acid (CID 9106675) is 3-(methylsulfinylmethyl)benzoic acid.
What is the SMILES notation for 3-(methylsulfinylmethyl)benzoic acid?
The canonical SMILES for 3-(methylsulfinylmethyl)benzoic acid is CS(=O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(methylsulfinylmethyl)benzoic acid?
The InChIKey is HNKXRQQFQWARSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-13(12)6-7-3-2-4-8(5-7)9(10)11/h2-5H,6H2,1H3,(H,10,11).
What are the key properties of 3-(methylsulfinylmethyl)benzoic acid?
3-(methylsulfinylmethyl)benzoic acid has a molecular weight of 198.24 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfinylmethyl)benzoic acid is sourced from PubChem (CID 9106675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).