2-sulfobenzene-1,3-dicarboxylic acid

C8H6O7S — CID 15279310

IUPAC2-sulfobenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(C(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C8H6O7S/c9-7(10)4-2-1-3-5(8(11)12)6(4)16(13,14)15/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)
InChIKeyYZTJKOLMWJNVFH-UHFFFAOYSA-N
MW246.20 g/mol
LogP0.33
Rot. Bonds3

About 2-sulfobenzene-1,3-dicarboxylic acid

2-sulfobenzene-1,3-dicarboxylic acid (PubChem CID 15279310) has the molecular formula C8H6O7S and a molecular weight of 246.20 g/mol. Its IUPAC name is 2-sulfobenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-sulfobenzene-1,3-dicarboxylic acid
PubChem CID15279310
Molecular FormulaC8H6O7S
Molecular Weight246.20 g/mol
Exact Mass245.98
IUPAC Name2-sulfobenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(C(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C8H6O7S/c9-7(10)4-2-1-3-5(8(11)12)6(4)16(13,14)15/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)
InChIKeyYZTJKOLMWJNVFH-UHFFFAOYSA-N
XLogP0.33
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.20
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 8496
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CID 80714
CID 80714
CID 23670844
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CID 23688987
CID 23688987
CID 11138
CID 11138
CID 69436
CID 69436
CID 23668512
CID 23668512
CID 69469
CID 69469
CID 12438
CID 12438
CID 77641
CID 77641
CID 23645548
CID 23645548
CID 67998
CID 67998

Frequently Asked Questions

What is the IUPAC name of 2-sulfobenzene-1,3-dicarboxylic acid?
The IUPAC name of 2-sulfobenzene-1,3-dicarboxylic acid (CID 15279310) is 2-sulfobenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-sulfobenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-sulfobenzene-1,3-dicarboxylic acid is O=C(O)c1cccc(C(=O)O)c1S(=O)(=O)O.
What is the InChIKey of 2-sulfobenzene-1,3-dicarboxylic acid?
The InChIKey is YZTJKOLMWJNVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O7S/c9-7(10)4-2-1-3-5(8(11)12)6(4)16(13,14)15/h1-3H,(H,9,10)(H,11,12)(H,13,14,15).
What are the key properties of 2-sulfobenzene-1,3-dicarboxylic acid?
2-sulfobenzene-1,3-dicarboxylic acid has a molecular weight of 246.20 g/mol, XLogP of 0.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfobenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 15279310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).