3-carboxy-4-hydroxybenzenesulfonate

C7H5O6S- — CID 3010349

IUPAC3-carboxy-4-hydroxybenzenesulfonate
SMILESO=C(O)c1cc(S(=O)(=O)[O-])ccc1O
InChIInChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)/p-1
InChIKeyYCPXWRQRBFJBPZ-UHFFFAOYSA-M
MW217.18 g/mol
LogP-0.01
Rot. Bonds2

About 3-carboxy-4-hydroxybenzenesulfonate

3-carboxy-4-hydroxybenzenesulfonate (PubChem CID 3010349) has the molecular formula C7H5O6S- and a molecular weight of 217.18 g/mol. Its IUPAC name is 3-carboxy-4-hydroxybenzenesulfonate.

Molecular Properties

Compound Name3-carboxy-4-hydroxybenzenesulfonate
PubChem CID3010349
Molecular FormulaC7H5O6S-
Molecular Weight217.18 g/mol
Exact Mass216.98
IUPAC Name3-carboxy-4-hydroxybenzenesulfonate
SMILESO=C(O)c1cc(S(=O)(=O)[O-])ccc1O
InChIInChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)/p-1
InChIKeyYCPXWRQRBFJBPZ-UHFFFAOYSA-M
XLogP-0.01
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
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-carboxy-4-hydroxybenzenesulfonate?
The IUPAC name of 3-carboxy-4-hydroxybenzenesulfonate (CID 3010349) is 3-carboxy-4-hydroxybenzenesulfonate.
What is the SMILES notation for 3-carboxy-4-hydroxybenzenesulfonate?
The canonical SMILES for 3-carboxy-4-hydroxybenzenesulfonate is O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.
What is the InChIKey of 3-carboxy-4-hydroxybenzenesulfonate?
The InChIKey is YCPXWRQRBFJBPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)/p-1.
What are the key properties of 3-carboxy-4-hydroxybenzenesulfonate?
3-carboxy-4-hydroxybenzenesulfonate has a molecular weight of 217.18 g/mol, XLogP of -0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-4-hydroxybenzenesulfonate is sourced from PubChem (CID 3010349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).