2,3-dimethyl-6-sulfobenzoic acid

C9H10O5S — CID 53400818

IUPAC2,3-dimethyl-6-sulfobenzoic acid
SMILESCc1ccc(S(=O)(=O)O)c(C(=O)O)c1C
InChIInChI=1S/C9H10O5S/c1-5-3-4-7(15(12,13)14)8(6(5)2)9(10)11/h3-4H,1-2H3,(H,10,11)(H,12,13,14)
InChIKeyNDQMYLMHEYRHGW-UHFFFAOYSA-N
MW230.24 g/mol
LogP1.25
Rot. Bonds2

About 2,3-dimethyl-6-sulfobenzoic acid

2,3-dimethyl-6-sulfobenzoic acid (PubChem CID 53400818) has the molecular formula C9H10O5S and a molecular weight of 230.24 g/mol. Its IUPAC name is 2,3-dimethyl-6-sulfobenzoic acid.

Molecular Properties

Compound Name2,3-dimethyl-6-sulfobenzoic acid
PubChem CID53400818
Molecular FormulaC9H10O5S
Molecular Weight230.24 g/mol
Exact Mass230.02
IUPAC Name2,3-dimethyl-6-sulfobenzoic acid
SMILESCc1ccc(S(=O)(=O)O)c(C(=O)O)c1C
InChIInChI=1S/C9H10O5S/c1-5-3-4-7(15(12,13)14)8(6(5)2)9(10)11/h3-4H,1-2H3,(H,10,11)(H,12,13,14)
InChIKeyNDQMYLMHEYRHGW-UHFFFAOYSA-N
XLogP1.25
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-6-sulfobenzoic acid?
The IUPAC name of 2,3-dimethyl-6-sulfobenzoic acid (CID 53400818) is 2,3-dimethyl-6-sulfobenzoic acid.
What is the SMILES notation for 2,3-dimethyl-6-sulfobenzoic acid?
The canonical SMILES for 2,3-dimethyl-6-sulfobenzoic acid is Cc1ccc(S(=O)(=O)O)c(C(=O)O)c1C.
What is the InChIKey of 2,3-dimethyl-6-sulfobenzoic acid?
The InChIKey is NDQMYLMHEYRHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5S/c1-5-3-4-7(15(12,13)14)8(6(5)2)9(10)11/h3-4H,1-2H3,(H,10,11)(H,12,13,14).
What are the key properties of 2,3-dimethyl-6-sulfobenzoic acid?
2,3-dimethyl-6-sulfobenzoic acid has a molecular weight of 230.24 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6-sulfobenzoic acid is sourced from PubChem (CID 53400818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).