chlorosulfonyl(methyl)carbamic acid

C2H4ClNO4S — CID 54460545

IUPACchlorosulfonyl(methyl)carbamic acid
SMILESCN(C(=O)O)S(=O)(=O)Cl
InChIInChI=1S/C2H4ClNO4S/c1-4(2(5)6)9(3,7)8/h1H3,(H,5,6)
InChIKeyXBHSBCUPIUIDED-UHFFFAOYSA-N
MW173.58 g/mol
LogP0.08
Rot. Bonds1

About chlorosulfonyl(methyl)carbamic acid

chlorosulfonyl(methyl)carbamic acid (PubChem CID 54460545) has the molecular formula C2H4ClNO4S and a molecular weight of 173.58 g/mol. Its IUPAC name is chlorosulfonyl(methyl)carbamic acid.

Molecular Properties

Compound Namechlorosulfonyl(methyl)carbamic acid
PubChem CID54460545
Molecular FormulaC2H4ClNO4S
Molecular Weight173.58 g/mol
Exact Mass172.95
IUPAC Namechlorosulfonyl(methyl)carbamic acid
SMILESCN(C(=O)O)S(=O)(=O)Cl
InChIInChI=1S/C2H4ClNO4S/c1-4(2(5)6)9(3,7)8/h1H3,(H,5,6)
InChIKeyXBHSBCUPIUIDED-UHFFFAOYSA-N
XLogP0.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.58
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze chlorosulfonyl(methyl)carbamic 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 chlorosulfonyl(methyl)carbamic acid?
The IUPAC name of chlorosulfonyl(methyl)carbamic acid (CID 54460545) is chlorosulfonyl(methyl)carbamic acid.
What is the SMILES notation for chlorosulfonyl(methyl)carbamic acid?
The canonical SMILES for chlorosulfonyl(methyl)carbamic acid is CN(C(=O)O)S(=O)(=O)Cl.
What is the InChIKey of chlorosulfonyl(methyl)carbamic acid?
The InChIKey is XBHSBCUPIUIDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4ClNO4S/c1-4(2(5)6)9(3,7)8/h1H3,(H,5,6).
What are the key properties of chlorosulfonyl(methyl)carbamic acid?
chlorosulfonyl(methyl)carbamic acid has a molecular weight of 173.58 g/mol, XLogP of 0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chlorosulfonyl(methyl)carbamic acid is sourced from PubChem (CID 54460545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).