3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonic acid

C10H23NO10S4 — CID 59844654

IUPAC3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonic acid
SMILESCC(CO)NS(=O)(=O)CCCS(=O)(=O)CS(=O)(=O)CCCS(=O)(=O)O
InChIInChI=1S/C10H23NO10S4/c1-10(8-12)11-24(17,18)6-2-4-22(13,14)9-23(15,16)5-3-7-25(19,20)21/h10-12H,2-9H2,1H3,(H,19,20,21)
InChIKeyCSLLQBXFQPSRRW-UHFFFAOYSA-N
MW445.56 g/mol
LogP-2.26
Rot. Bonds13

About 3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonic acid

3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonic acid (PubChem CID 59844654) has the molecular formula C10H23NO10S4 and a molecular weight of 445.56 g/mol. Its IUPAC name is 3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonic acid
PubChem CID59844654
Molecular FormulaC10H23NO10S4
Molecular Weight445.56 g/mol
Exact Mass445.02
IUPAC Name3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonic acid
SMILESCC(CO)NS(=O)(=O)CCCS(=O)(=O)CS(=O)(=O)CCCS(=O)(=O)O
InChIInChI=1S/C10H23NO10S4/c1-10(8-12)11-24(17,18)6-2-4-22(13,14)9-23(15,16)5-3-7-25(19,20)21/h10-12H,2-9H2,1H3,(H,19,20,21)
InChIKeyCSLLQBXFQPSRRW-UHFFFAOYSA-N
XLogP-2.26
TPSA189.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 5-2.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonic acid?
The IUPAC name of 3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonic acid (CID 59844654) is 3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonic acid?
The canonical SMILES for 3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonic acid is CC(CO)NS(=O)(=O)CCCS(=O)(=O)CS(=O)(=O)CCCS(=O)(=O)O.
What is the InChIKey of 3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonic acid?
The InChIKey is CSLLQBXFQPSRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO10S4/c1-10(8-12)11-24(17,18)6-2-4-22(13,14)9-23(15,16)5-3-7-25(19,20)21/h10-12H,2-9H2,1H3,(H,19,20,21).
What are the key properties of 3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonic acid?
3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonic acid has a molecular weight of 445.56 g/mol, XLogP of -2.26, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonic acid is sourced from PubChem (CID 59844654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).