5-sulfinobenzene-1,3-dicarboxylic acid

C8H6O6S — CID 18521193

IUPAC5-sulfinobenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(S(=O)O)c1
InChIInChI=1S/C8H6O6S/c9-7(10)4-1-5(8(11)12)3-6(2-4)15(13)14/h1-3H,(H,9,10)(H,11,12)(H,13,14)
InChIKeyWVKAUAMJXDSBBR-UHFFFAOYSA-N
MW230.20 g/mol
LogP0.66
Rot. Bonds3

About 5-sulfinobenzene-1,3-dicarboxylic acid

5-sulfinobenzene-1,3-dicarboxylic acid (PubChem CID 18521193) has the molecular formula C8H6O6S and a molecular weight of 230.20 g/mol. Its IUPAC name is 5-sulfinobenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-sulfinobenzene-1,3-dicarboxylic acid
PubChem CID18521193
Molecular FormulaC8H6O6S
Molecular Weight230.20 g/mol
Exact Mass229.99
IUPAC Name5-sulfinobenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(S(=O)O)c1
InChIInChI=1S/C8H6O6S/c9-7(10)4-1-5(8(11)12)3-6(2-4)15(13)14/h1-3H,(H,9,10)(H,11,12)(H,13,14)
InChIKeyWVKAUAMJXDSBBR-UHFFFAOYSA-N
XLogP0.66
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.20
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-sulfino-5-tetradeca-1,3,5,7,9,11,13-heptaynoxycarbonylbenzoic acid
CID 59101964
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid
CID 174275338
barium(2+);benzene-1,3,5-tricarboxylic acid;hydride
CID 174613622
benzene-1,3,5-tricarboxylic acid;cerium;thorium
CID 175461142
benzene-1,3,5-tricarboxylic acid;europium;lanthanum
CID 174874160
4-(4-sulfinophenyl)benzoic acid
CID 66915219
5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
CID 102363703
benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
CID 175078023

Frequently Asked Questions

What is the IUPAC name of 5-sulfinobenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-sulfinobenzene-1,3-dicarboxylic acid (CID 18521193) is 5-sulfinobenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-sulfinobenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-sulfinobenzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(S(=O)O)c1.
What is the InChIKey of 5-sulfinobenzene-1,3-dicarboxylic acid?
The InChIKey is WVKAUAMJXDSBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O6S/c9-7(10)4-1-5(8(11)12)3-6(2-4)15(13)14/h1-3H,(H,9,10)(H,11,12)(H,13,14).
What are the key properties of 5-sulfinobenzene-1,3-dicarboxylic acid?
5-sulfinobenzene-1,3-dicarboxylic acid has a molecular weight of 230.20 g/mol, XLogP of 0.66, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfinobenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 18521193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).