4-aminobenzenesulfonic acid;propane-1,2,3-triol

C9H15NO6S — CID 174922151

IUPAC4-aminobenzenesulfonic acid;propane-1,2,3-triol
SMILESNc1ccc(S(=O)(=O)O)cc1.OCC(O)CO
InChIInChI=1S/C6H7NO3S.C3H8O3/c7-5-1-3-6(4-2-5)11(8,9)10;4-1-3(6)2-5/h1-4H,7H2,(H,8,9,10);3-6H,1-2H2
InChIKeyYXHZZRLSVSFCGG-UHFFFAOYSA-N
MW265.29 g/mol
LogP-1.15
Rot. Bonds3

About 4-aminobenzenesulfonic acid;propane-1,2,3-triol

4-aminobenzenesulfonic acid;propane-1,2,3-triol (PubChem CID 174922151) has the molecular formula C9H15NO6S and a molecular weight of 265.29 g/mol. Its IUPAC name is 4-aminobenzenesulfonic acid;propane-1,2,3-triol.

Molecular Properties

Compound Name4-aminobenzenesulfonic acid;propane-1,2,3-triol
PubChem CID174922151
Molecular FormulaC9H15NO6S
Molecular Weight265.29 g/mol
Exact Mass265.06
IUPAC Name4-aminobenzenesulfonic acid;propane-1,2,3-triol
SMILESNc1ccc(S(=O)(=O)O)cc1.OCC(O)CO
InChIInChI=1S/C6H7NO3S.C3H8O3/c7-5-1-3-6(4-2-5)11(8,9)10;4-1-3(6)2-5/h1-4H,7H2,(H,8,9,10);3-6H,1-2H2
InChIKeyYXHZZRLSVSFCGG-UHFFFAOYSA-N
XLogP-1.15
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 5-1.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 174792931
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CID 163532590
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CID 88812544
butane-1,2,4-triol;tris(4-methylbenzenesulfonic acid)
CID 173057656
4-aminobenzenesulfonic acid;2-methylphenol
CID 88815344
trihydroxy-(4-sulfophenyl)phosphanium
CID 23415206
3-(4-aminophenyl)propane-1,2-diol
CID 130130867
2-methylbenzenesulfonic acid;propane-1,2,3-triol
CID 174914041
4-aminobenzenesulfonic acid;(2R)-2,6-diaminohexanoic acid
CID 88844713
benzenesulfonic acid;heptane-1,2,7-triol
CID 173057650
4-(4-aminophenyl)sulfonylaniline;ethanesulfonic acid
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Frequently Asked Questions

What is the IUPAC name of 4-aminobenzenesulfonic acid;propane-1,2,3-triol?
The IUPAC name of 4-aminobenzenesulfonic acid;propane-1,2,3-triol (CID 174922151) is 4-aminobenzenesulfonic acid;propane-1,2,3-triol.
What is the SMILES notation for 4-aminobenzenesulfonic acid;propane-1,2,3-triol?
The canonical SMILES for 4-aminobenzenesulfonic acid;propane-1,2,3-triol is Nc1ccc(S(=O)(=O)O)cc1.OCC(O)CO.
What is the InChIKey of 4-aminobenzenesulfonic acid;propane-1,2,3-triol?
The InChIKey is YXHZZRLSVSFCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3S.C3H8O3/c7-5-1-3-6(4-2-5)11(8,9)10;4-1-3(6)2-5/h1-4H,7H2,(H,8,9,10);3-6H,1-2H2.
What are the key properties of 4-aminobenzenesulfonic acid;propane-1,2,3-triol?
4-aminobenzenesulfonic acid;propane-1,2,3-triol has a molecular weight of 265.29 g/mol, XLogP of -1.15, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzenesulfonic acid;propane-1,2,3-triol is sourced from PubChem (CID 174922151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).