2,3-dimethyl-4-sulfooxycarbonylbenzoic acid

C10H10O7S — CID 87086524

IUPAC2,3-dimethyl-4-sulfooxycarbonylbenzoic acid
SMILESCc1c(C(=O)O)ccc(C(=O)OS(=O)(=O)O)c1C
InChIInChI=1S/C10H10O7S/c1-5-6(2)8(4-3-7(5)9(11)12)10(13)17-18(14,15)16/h3-4H,1-2H3,(H,11,12)(H,14,15,16)
InChIKeyOAVCSYLKLHHRSG-UHFFFAOYSA-N
MW274.25 g/mol
LogP0.96
Rot. Bonds3

About 2,3-dimethyl-4-sulfooxycarbonylbenzoic acid

2,3-dimethyl-4-sulfooxycarbonylbenzoic acid (PubChem CID 87086524) has the molecular formula C10H10O7S and a molecular weight of 274.25 g/mol. Its IUPAC name is 2,3-dimethyl-4-sulfooxycarbonylbenzoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-sulfooxycarbonylbenzoic acid
PubChem CID87086524
Molecular FormulaC10H10O7S
Molecular Weight274.25 g/mol
Exact Mass274.01
IUPAC Name2,3-dimethyl-4-sulfooxycarbonylbenzoic acid
SMILESCc1c(C(=O)O)ccc(C(=O)OS(=O)(=O)O)c1C
InChIInChI=1S/C10H10O7S/c1-5-6(2)8(4-3-7(5)9(11)12)10(13)17-18(14,15)16/h3-4H,1-2H3,(H,11,12)(H,14,15,16)
InChIKeyOAVCSYLKLHHRSG-UHFFFAOYSA-N
XLogP0.96
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

disulfo 2,4-dimethylbenzene-1,3-dicarboxylate
CID 87150669
2,3-dimethylterephthalic acid
CID 158313107
4-bromooxycarbonyl-2,3-dimethylbenzoic acid
CID 175647594
2-methyl-3-propylsulfonyloxycarbonylbenzoic acid
CID 174844395
4-O-methyl 1-O-sulfo 2-methylbenzene-1,4-dicarboxylate
CID 22605100
4-[2-(4-carboxy-2,3-dimethylbenzoyl)benzoyl]-2,3-dimethylbenzoic acid
CID 141342382
CID 159335487
CID 159335487
alumane;azane;sulfo benzoate
CID 173410767
4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylic acid;phosphane
CID 172801649
disodium;4-carboxy-2,3-dimethylbenzenesulfonate;2,3,4-trimethylbenzenesulfonate
CID 171775493
4-(4-carboxyphenyl)sulfonyl-2,3-dimethylbenzoic acid
CID 19871379
3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid
CID 175198121

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-sulfooxycarbonylbenzoic acid?
The IUPAC name of 2,3-dimethyl-4-sulfooxycarbonylbenzoic acid (CID 87086524) is 2,3-dimethyl-4-sulfooxycarbonylbenzoic acid.
What is the SMILES notation for 2,3-dimethyl-4-sulfooxycarbonylbenzoic acid?
The canonical SMILES for 2,3-dimethyl-4-sulfooxycarbonylbenzoic acid is Cc1c(C(=O)O)ccc(C(=O)OS(=O)(=O)O)c1C.
What is the InChIKey of 2,3-dimethyl-4-sulfooxycarbonylbenzoic acid?
The InChIKey is OAVCSYLKLHHRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O7S/c1-5-6(2)8(4-3-7(5)9(11)12)10(13)17-18(14,15)16/h3-4H,1-2H3,(H,11,12)(H,14,15,16).
What are the key properties of 2,3-dimethyl-4-sulfooxycarbonylbenzoic acid?
2,3-dimethyl-4-sulfooxycarbonylbenzoic acid has a molecular weight of 274.25 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-sulfooxycarbonylbenzoic acid is sourced from PubChem (CID 87086524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).