1-chlorobutylsulfamic acid

C4H10ClNO3S — CID 20542133

IUPAC1-chlorobutylsulfamic acid
SMILESCCCC(Cl)NS(=O)(=O)O
InChIInChI=1S/C4H10ClNO3S/c1-2-3-4(5)6-10(7,8)9/h4,6H,2-3H2,1H3,(H,7,8,9)
InChIKeyREEAZRSUWSICGG-UHFFFAOYSA-N
MW187.65 g/mol
LogP0.74
Rot. Bonds4

About 1-chlorobutylsulfamic acid

1-chlorobutylsulfamic acid (PubChem CID 20542133) has the molecular formula C4H10ClNO3S and a molecular weight of 187.65 g/mol. Its IUPAC name is 1-chlorobutylsulfamic acid.

Molecular Properties

Compound Name1-chlorobutylsulfamic acid
PubChem CID20542133
Molecular FormulaC4H10ClNO3S
Molecular Weight187.65 g/mol
Exact Mass187.01
IUPAC Name1-chlorobutylsulfamic acid
SMILESCCCC(Cl)NS(=O)(=O)O
InChIInChI=1S/C4H10ClNO3S/c1-2-3-4(5)6-10(7,8)9/h4,6H,2-3H2,1H3,(H,7,8,9)
InChIKeyREEAZRSUWSICGG-UHFFFAOYSA-N
XLogP0.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.65
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-chlorobutylsulfamic 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 1-chlorobutylsulfamic acid?
The IUPAC name of 1-chlorobutylsulfamic acid (CID 20542133) is 1-chlorobutylsulfamic acid.
What is the SMILES notation for 1-chlorobutylsulfamic acid?
The canonical SMILES for 1-chlorobutylsulfamic acid is CCCC(Cl)NS(=O)(=O)O.
What is the InChIKey of 1-chlorobutylsulfamic acid?
The InChIKey is REEAZRSUWSICGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10ClNO3S/c1-2-3-4(5)6-10(7,8)9/h4,6H,2-3H2,1H3,(H,7,8,9).
What are the key properties of 1-chlorobutylsulfamic acid?
1-chlorobutylsulfamic acid has a molecular weight of 187.65 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorobutylsulfamic acid is sourced from PubChem (CID 20542133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).