chloromethyl(methyl)sulfamic acid

C2H6ClNO3S — CID 23344946

IUPACchloromethyl(methyl)sulfamic acid
SMILESCN(CCl)S(=O)(=O)O
InChIInChI=1S/C2H6ClNO3S/c1-4(2-3)8(5,6)7/h2H2,1H3,(H,5,6,7)
InChIKeyKJDWEBLVAQRYDV-UHFFFAOYSA-N
MW159.59 g/mol
LogP-0.08
Rot. Bonds2

About chloromethyl(methyl)sulfamic acid

chloromethyl(methyl)sulfamic acid (PubChem CID 23344946) has the molecular formula C2H6ClNO3S and a molecular weight of 159.59 g/mol. Its IUPAC name is chloromethyl(methyl)sulfamic acid.

Molecular Properties

Compound Namechloromethyl(methyl)sulfamic acid
PubChem CID23344946
Molecular FormulaC2H6ClNO3S
Molecular Weight159.59 g/mol
Exact Mass158.98
IUPAC Namechloromethyl(methyl)sulfamic acid
SMILESCN(CCl)S(=O)(=O)O
InChIInChI=1S/C2H6ClNO3S/c1-4(2-3)8(5,6)7/h2H2,1H3,(H,5,6,7)
InChIKeyKJDWEBLVAQRYDV-UHFFFAOYSA-N
XLogP-0.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.59
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
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 chloromethyl(methyl)sulfamic 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 chloromethyl(methyl)sulfamic acid?
The IUPAC name of chloromethyl(methyl)sulfamic acid (CID 23344946) is chloromethyl(methyl)sulfamic acid.
What is the SMILES notation for chloromethyl(methyl)sulfamic acid?
The canonical SMILES for chloromethyl(methyl)sulfamic acid is CN(CCl)S(=O)(=O)O.
What is the InChIKey of chloromethyl(methyl)sulfamic acid?
The InChIKey is KJDWEBLVAQRYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6ClNO3S/c1-4(2-3)8(5,6)7/h2H2,1H3,(H,5,6,7).
What are the key properties of chloromethyl(methyl)sulfamic acid?
chloromethyl(methyl)sulfamic acid has a molecular weight of 159.59 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl(methyl)sulfamic acid is sourced from PubChem (CID 23344946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).