methanamine;4-sulfobenzene-1,3-dicarboxylic acid

C10H16N2O7S — CID 173392445

IUPACmethanamine;4-sulfobenzene-1,3-dicarboxylic acid
SMILESCN.CN.O=C(O)c1ccc(S(=O)(=O)O)c(C(=O)O)c1
InChIInChI=1S/C8H6O7S.2CH5N/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12;2*1-2/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);2*2H2,1H3
InChIKeyYTDQRMXQHCLLMT-UHFFFAOYSA-N
MW308.31 g/mol
LogP-0.52
Rot. Bonds3

About methanamine;4-sulfobenzene-1,3-dicarboxylic acid

methanamine;4-sulfobenzene-1,3-dicarboxylic acid (PubChem CID 173392445) has the molecular formula C10H16N2O7S and a molecular weight of 308.31 g/mol. Its IUPAC name is methanamine;4-sulfobenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Namemethanamine;4-sulfobenzene-1,3-dicarboxylic acid
PubChem CID173392445
Molecular FormulaC10H16N2O7S
Molecular Weight308.31 g/mol
Exact Mass308.07
IUPAC Namemethanamine;4-sulfobenzene-1,3-dicarboxylic acid
SMILESCN.CN.O=C(O)c1ccc(S(=O)(=O)O)c(C(=O)O)c1
InChIInChI=1S/C8H6O7S.2CH5N/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12;2*1-2/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);2*2H2,1H3
InChIKeyYTDQRMXQHCLLMT-UHFFFAOYSA-N
XLogP-0.52
TPSA181.01 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 5-0.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;2-sulfoterephthalic acid
CID 173004511
potassium;hydride;3-hydroxy-4-sulfobenzoic acid
CID 173217056
3-(2-carboxy-5-sulfophenyl)-4-sulfobenzoic acid
CID 143084208
benzoic acid;2-sulfobenzoic acid
CID 88764691
4-sulfobenzene-1,3-dicarboxylate
CID 22460158
4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid
CID 174381547
4-propyl-5-sulfobenzene-1,3-dicarboxylic acid
CID 87457242
4-sulfobenzene-1,2,3-tricarboxylic acid
CID 19039262
lithium;4,5-disulfobenzene-1,3-dicarboxylic acid;hydride
CID 174776590
potassium;4-(2,3-dimethylbutan-2-yloxycarbonyl)-3-sulfobenzoic acid;hydride
CID 173139453
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
lithium;2-sulfobenzoic acid;chloride
CID 87872456

Frequently Asked Questions

What is the IUPAC name of methanamine;4-sulfobenzene-1,3-dicarboxylic acid?
The IUPAC name of methanamine;4-sulfobenzene-1,3-dicarboxylic acid (CID 173392445) is methanamine;4-sulfobenzene-1,3-dicarboxylic acid.
What is the SMILES notation for methanamine;4-sulfobenzene-1,3-dicarboxylic acid?
The canonical SMILES for methanamine;4-sulfobenzene-1,3-dicarboxylic acid is CN.CN.O=C(O)c1ccc(S(=O)(=O)O)c(C(=O)O)c1.
What is the InChIKey of methanamine;4-sulfobenzene-1,3-dicarboxylic acid?
The InChIKey is YTDQRMXQHCLLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O7S.2CH5N/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12;2*1-2/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);2*2H2,1H3.
What are the key properties of methanamine;4-sulfobenzene-1,3-dicarboxylic acid?
methanamine;4-sulfobenzene-1,3-dicarboxylic acid has a molecular weight of 308.31 g/mol, XLogP of -0.52, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;4-sulfobenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 173392445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).