3,7-dicarboxynaphthalene-1,5-disulfinate

C12H6O8S2-2 — CID 67163183

IUPAC3,7-dicarboxynaphthalene-1,5-disulfinate
SMILESO=C(O)c1cc(S(=O)[O-])c2cc(C(=O)O)cc(S(=O)[O-])c2c1
InChIInChI=1S/C12H8O8S2/c13-11(14)5-1-7-8(10(3-5)22(19)20)2-6(12(15)16)4-9(7)21(17)18/h1-4H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2
InChIKeyHAWDPXZPVKZWQM-UHFFFAOYSA-L
MW342.31 g/mol
LogP0.71
Rot. Bonds4

About 3,7-dicarboxynaphthalene-1,5-disulfinate

3,7-dicarboxynaphthalene-1,5-disulfinate (PubChem CID 67163183) has the molecular formula C12H6O8S2-2 and a molecular weight of 342.31 g/mol. Its IUPAC name is 3,7-dicarboxynaphthalene-1,5-disulfinate.

Molecular Properties

Compound Name3,7-dicarboxynaphthalene-1,5-disulfinate
PubChem CID67163183
Molecular FormulaC12H6O8S2-2
Molecular Weight342.31 g/mol
Exact Mass341.95
IUPAC Name3,7-dicarboxynaphthalene-1,5-disulfinate
SMILESO=C(O)c1cc(S(=O)[O-])c2cc(C(=O)O)cc(S(=O)[O-])c2c1
InChIInChI=1S/C12H8O8S2/c13-11(14)5-1-7-8(10(3-5)22(19)20)2-6(12(15)16)4-9(7)21(17)18/h1-4H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2
InChIKeyHAWDPXZPVKZWQM-UHFFFAOYSA-L
XLogP0.71
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,7-dicarboxynaphthalene-1,5-disulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-Carboxy-3,5-dimethyl-phenyl)disulfanyl]-4,6-dimethyl-benzoic acid
CID 365535
4-(4-Fluorophenyl)-3-fluorosulfonylbenzoic acid
CID 145946042
4-[(4-Carboxy-2,5-dimethyl-phenyl)disulfanyl]-2,5-dimethyl-benzoic acid
CID 275065
8-[(Carboxymethyl)sulfanyl]-1-naphthoic acid
CID 768476
8-(2-Carboxyethylsulfanyl)naphthalene-1-carboxylic acid
CID 2824883
3,4-Dimethyl-5-sulfamoylbenzoic acid
CID 2994209
2,4-Dimethyl-5-sulfamoylbenzoic acid
CID 16776875
5-(Chlorosulfonyl)-2,4-dimethylbenzoic acid
CID 16777525
3,4-Dimethyl-5-(methylsulfonyl)benzoic acid
CID 18952514
1-Sulfanylnaphthalene-2-carboxylic acid
CID 22336604
7-(chlorosulfonyl)-2,3-dihydro-1H-indene-5-carboxylic acid
CID 45791784
3-(Chlorosulfonyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 57415980

Frequently Asked Questions

What is the IUPAC name of 3,7-dicarboxynaphthalene-1,5-disulfinate?
The IUPAC name of 3,7-dicarboxynaphthalene-1,5-disulfinate (CID 67163183) is 3,7-dicarboxynaphthalene-1,5-disulfinate.
What is the SMILES notation for 3,7-dicarboxynaphthalene-1,5-disulfinate?
The canonical SMILES for 3,7-dicarboxynaphthalene-1,5-disulfinate is O=C(O)c1cc(S(=O)[O-])c2cc(C(=O)O)cc(S(=O)[O-])c2c1.
What is the InChIKey of 3,7-dicarboxynaphthalene-1,5-disulfinate?
The InChIKey is HAWDPXZPVKZWQM-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H8O8S2/c13-11(14)5-1-7-8(10(3-5)22(19)20)2-6(12(15)16)4-9(7)21(17)18/h1-4H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2.
What are the key properties of 3,7-dicarboxynaphthalene-1,5-disulfinate?
3,7-dicarboxynaphthalene-1,5-disulfinate has a molecular weight of 342.31 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dicarboxynaphthalene-1,5-disulfinate is sourced from PubChem (CID 67163183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).