phosphane;5-sulfooxybenzene-1,3-dicarboxylic acid

C8H12O8P2S — CID 173149538

IUPACphosphane;5-sulfooxybenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(OS(=O)(=O)O)cc(C(=O)O)c1.P.P
InChIInChI=1S/C8H6O8S.2H3P/c9-7(10)4-1-5(8(11)12)3-6(2-4)16-17(13,14)15;;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);2*1H3
InChIKeyNLHAGCAOJACNEW-UHFFFAOYSA-N
MW330.19 g/mol
LogP0.38
Rot. Bonds4

About phosphane;5-sulfooxybenzene-1,3-dicarboxylic acid

phosphane;5-sulfooxybenzene-1,3-dicarboxylic acid (PubChem CID 173149538) has the molecular formula C8H12O8P2S and a molecular weight of 330.19 g/mol. Its IUPAC name is phosphane;5-sulfooxybenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Namephosphane;5-sulfooxybenzene-1,3-dicarboxylic acid
PubChem CID173149538
Molecular FormulaC8H12O8P2S
Molecular Weight330.19 g/mol
Exact Mass329.97
IUPAC Namephosphane;5-sulfooxybenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(OS(=O)(=O)O)cc(C(=O)O)c1.P.P
InChIInChI=1S/C8H6O8S.2H3P/c9-7(10)4-1-5(8(11)12)3-6(2-4)16-17(13,14)15;;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);2*1H3
InChIKeyNLHAGCAOJACNEW-UHFFFAOYSA-N
XLogP0.38
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phosphane;5-sulfooxybenzene-1,3-dicarboxylic acid?
The IUPAC name of phosphane;5-sulfooxybenzene-1,3-dicarboxylic acid (CID 173149538) is phosphane;5-sulfooxybenzene-1,3-dicarboxylic acid.
What is the SMILES notation for phosphane;5-sulfooxybenzene-1,3-dicarboxylic acid?
The canonical SMILES for phosphane;5-sulfooxybenzene-1,3-dicarboxylic acid is O=C(O)c1cc(OS(=O)(=O)O)cc(C(=O)O)c1.P.P.
What is the InChIKey of phosphane;5-sulfooxybenzene-1,3-dicarboxylic acid?
The InChIKey is NLHAGCAOJACNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O8S.2H3P/c9-7(10)4-1-5(8(11)12)3-6(2-4)16-17(13,14)15;;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);2*1H3.
What are the key properties of phosphane;5-sulfooxybenzene-1,3-dicarboxylic acid?
phosphane;5-sulfooxybenzene-1,3-dicarboxylic acid has a molecular weight of 330.19 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phosphane;5-sulfooxybenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 173149538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).