3,4-dicarboxybenzenesulfonate

C8H5O7S- — CID 3010350

IUPAC3,4-dicarboxybenzenesulfonate
SMILESO=C(O)c1ccc(S(=O)(=O)[O-])cc1C(=O)O
InChIInChI=1S/C8H6O7S/c9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)/p-1
InChIKeyWNKQDGLSQUASME-UHFFFAOYSA-M
MW245.19 g/mol
LogP-0.01
Rot. Bonds3

About 3,4-dicarboxybenzenesulfonate

3,4-dicarboxybenzenesulfonate (PubChem CID 3010350) has the molecular formula C8H5O7S- and a molecular weight of 245.19 g/mol. Its IUPAC name is 3,4-dicarboxybenzenesulfonate.

Molecular Properties

Compound Name3,4-dicarboxybenzenesulfonate
PubChem CID3010350
Molecular FormulaC8H5O7S-
Molecular Weight245.19 g/mol
Exact Mass244.98
IUPAC Name3,4-dicarboxybenzenesulfonate
SMILESO=C(O)c1ccc(S(=O)(=O)[O-])cc1C(=O)O
InChIInChI=1S/C8H6O7S/c9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)/p-1
InChIKeyWNKQDGLSQUASME-UHFFFAOYSA-M
XLogP-0.01
TPSA131.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 5-0.01
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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Frequently Asked Questions

What is the IUPAC name of 3,4-dicarboxybenzenesulfonate?
The IUPAC name of 3,4-dicarboxybenzenesulfonate (CID 3010350) is 3,4-dicarboxybenzenesulfonate.
What is the SMILES notation for 3,4-dicarboxybenzenesulfonate?
The canonical SMILES for 3,4-dicarboxybenzenesulfonate is O=C(O)c1ccc(S(=O)(=O)[O-])cc1C(=O)O.
What is the InChIKey of 3,4-dicarboxybenzenesulfonate?
The InChIKey is WNKQDGLSQUASME-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6O7S/c9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)/p-1.
What are the key properties of 3,4-dicarboxybenzenesulfonate?
3,4-dicarboxybenzenesulfonate has a molecular weight of 245.19 g/mol, XLogP of -0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dicarboxybenzenesulfonate is sourced from PubChem (CID 3010350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).