2-methyl-5-(oxan-3-ylsulfinyl)benzoic acid

C13H16O4S — CID 107137198

IUPAC2-methyl-5-(oxan-3-ylsulfinyl)benzoic acid
SMILESCc1ccc(S(=O)C2CCCOC2)cc1C(=O)O
InChIInChI=1S/C13H16O4S/c1-9-4-5-10(7-12(9)13(14)15)18(16)11-3-2-6-17-8-11/h4-5,7,11H,2-3,6,8H2,1H3,(H,14,15)
InChIKeyNSXOPKARFRLZTN-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.98
Rot. Bonds3

About 2-methyl-5-(oxan-3-ylsulfinyl)benzoic acid

2-methyl-5-(oxan-3-ylsulfinyl)benzoic acid (PubChem CID 107137198) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-methyl-5-(oxan-3-ylsulfinyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-5-(oxan-3-ylsulfinyl)benzoic acid
PubChem CID107137198
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name2-methyl-5-(oxan-3-ylsulfinyl)benzoic acid
SMILESCc1ccc(S(=O)C2CCCOC2)cc1C(=O)O
InChIInChI=1S/C13H16O4S/c1-9-4-5-10(7-12(9)13(14)15)18(16)11-3-2-6-17-8-11/h4-5,7,11H,2-3,6,8H2,1H3,(H,14,15)
InChIKeyNSXOPKARFRLZTN-UHFFFAOYSA-N
XLogP1.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-(oxan-3-ylsulfanyl)benzoic acid
CID 107134197
2-chloro-5-(4-methylcyclohexyl)sulfinylbenzoic acid
CID 113371873
2-methyl-2-(oxan-3-ylsulfinyl)propanoic acid
CID 107137195
2-fluoro-5-(4-methylcyclohexyl)sulfinylbenzoic acid
CID 113371905
3-methyl-2-(oxan-3-ylamino)benzoic acid
CID 107112191
2-methyl-5-(oxolane-2-carbonylamino)benzoic acid
CID 63652254
3-bromo-4-(oxan-3-ylsulfinyl)aniline
CID 107138230
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
5-(oxolan-3-ylsulfinyl)furan-2-carboxylic acid
CID 63946565
3,5-dimethyl-2-(oxane-3-carbonylamino)benzoic acid
CID 63112148
5-methyl-2-(oxane-3-carbonylamino)benzoic acid
CID 62761030
2-[(5-chloro-2-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120690229

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(oxan-3-ylsulfinyl)benzoic acid?
The IUPAC name of 2-methyl-5-(oxan-3-ylsulfinyl)benzoic acid (CID 107137198) is 2-methyl-5-(oxan-3-ylsulfinyl)benzoic acid.
What is the SMILES notation for 2-methyl-5-(oxan-3-ylsulfinyl)benzoic acid?
The canonical SMILES for 2-methyl-5-(oxan-3-ylsulfinyl)benzoic acid is Cc1ccc(S(=O)C2CCCOC2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-(oxan-3-ylsulfinyl)benzoic acid?
The InChIKey is NSXOPKARFRLZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-9-4-5-10(7-12(9)13(14)15)18(16)11-3-2-6-17-8-11/h4-5,7,11H,2-3,6,8H2,1H3,(H,14,15).
What are the key properties of 2-methyl-5-(oxan-3-ylsulfinyl)benzoic acid?
2-methyl-5-(oxan-3-ylsulfinyl)benzoic acid has a molecular weight of 268.33 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(oxan-3-ylsulfinyl)benzoic acid is sourced from PubChem (CID 107137198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).