2-methoxycarbonyl-5-methylbenzenesulfonic acid

C9H10O5S — CID 18961558

IUPAC2-methoxycarbonyl-5-methylbenzenesulfonic acid
SMILESCOC(=O)c1ccc(C)cc1S(=O)(=O)O
InChIInChI=1S/C9H10O5S/c1-6-3-4-7(9(10)14-2)8(5-6)15(11,12)13/h3-5H,1-2H3,(H,11,12,13)
InChIKeyIHWAHNPJXWJLRL-UHFFFAOYSA-N
MW230.24 g/mol
LogP1.03
Rot. Bonds2

About 2-methoxycarbonyl-5-methylbenzenesulfonic acid

2-methoxycarbonyl-5-methylbenzenesulfonic acid (PubChem CID 18961558) has the molecular formula C9H10O5S and a molecular weight of 230.24 g/mol. Its IUPAC name is 2-methoxycarbonyl-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-5-methylbenzenesulfonic acid
PubChem CID18961558
Molecular FormulaC9H10O5S
Molecular Weight230.24 g/mol
Exact Mass230.02
IUPAC Name2-methoxycarbonyl-5-methylbenzenesulfonic acid
SMILESCOC(=O)c1ccc(C)cc1S(=O)(=O)O
InChIInChI=1S/C9H10O5S/c1-6-3-4-7(9(10)14-2)8(5-6)15(11,12)13/h3-5H,1-2H3,(H,11,12,13)
InChIKeyIHWAHNPJXWJLRL-UHFFFAOYSA-N
XLogP1.03
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-methoxycarbonyl-5-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;methyl 4-methyl-2-(methylsulfamoyl)benzoate
CID 90729412
2-O-methyl 1-O-sulfo 6-methylnaphthalene-1,2-dicarboxylate
CID 118207186
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
methyl 2-bromo-5-methylbenzoate
CID 15110996
methyl 2-(chloromethyl)-4-methylbenzoate
CID 147716763
methyl 2-(1-ethoxyethenyl)-5-methylbenzoate
CID 90195733
2-[2-[3,6-bis(dicyanomethylidene)-4-[2-(4-methyl-2-sulfobenzoyl)oxyethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]-5-methylbenzenesulfonic acid
CID 88893478
methyl 4-methylbenzoate;4-methyl-3-sulfobenzoic acid
CID 91259632
methyl 5-methyl-2-(4-methylphenyl)benzoate
CID 22125905
ethane;methyl 5-methyl-2-sulfanylbenzoate
CID 142542587
methyl 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]benzoate
CID 78830595

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-5-methylbenzenesulfonic acid?
The IUPAC name of 2-methoxycarbonyl-5-methylbenzenesulfonic acid (CID 18961558) is 2-methoxycarbonyl-5-methylbenzenesulfonic acid.
What is the SMILES notation for 2-methoxycarbonyl-5-methylbenzenesulfonic acid?
The canonical SMILES for 2-methoxycarbonyl-5-methylbenzenesulfonic acid is COC(=O)c1ccc(C)cc1S(=O)(=O)O.
What is the InChIKey of 2-methoxycarbonyl-5-methylbenzenesulfonic acid?
The InChIKey is IHWAHNPJXWJLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5S/c1-6-3-4-7(9(10)14-2)8(5-6)15(11,12)13/h3-5H,1-2H3,(H,11,12,13).
What are the key properties of 2-methoxycarbonyl-5-methylbenzenesulfonic acid?
2-methoxycarbonyl-5-methylbenzenesulfonic acid has a molecular weight of 230.24 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-5-methylbenzenesulfonic acid is sourced from PubChem (CID 18961558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).