CID 161087643

C4H12ClNO3S — CID 161087643

IUPAC—
SMILESC[N+](C)(C)C.O=S(=O)([O-])Cl
InChIInChI=1S/C4H12N.ClHO3S/c2*1-5(2,3)4/h1-4H3;(H,2,3,4)/q+1;/p-1
InChIKeyUGSWHGKYWGWZDT-UHFFFAOYSA-M
MW189.66 g/mol
LogP0.01
Rot. Bonds

About CID 161087643

CID 161087643 (PubChem CID 161087643) has the molecular formula C4H12ClNO3S and a molecular weight of 189.66 g/mol.

Molecular Properties

Compound NameCID 161087643
PubChem CID161087643
Molecular FormulaC4H12ClNO3S
Molecular Weight189.66 g/mol
Exact Mass189.02
IUPAC Name—
SMILESC[N+](C)(C)C.O=S(=O)([O-])Cl
InChIInChI=1S/C4H12N.ClHO3S/c2*1-5(2,3)4/h1-4H3;(H,2,3,4)/q+1;/p-1
InChIKeyUGSWHGKYWGWZDT-UHFFFAOYSA-M
XLogP0.01
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.66
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161087643?
The IUPAC name of CID 161087643 (CID 161087643) is not available.
What is the SMILES notation for CID 161087643?
The canonical SMILES for CID 161087643 is C[N+](C)(C)C.O=S(=O)([O-])Cl.
What is the InChIKey of CID 161087643?
The InChIKey is UGSWHGKYWGWZDT-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H12N.ClHO3S/c2*1-5(2,3)4/h1-4H3;(H,2,3,4)/q+1;/p-1.
What are the key properties of CID 161087643?
CID 161087643 has a molecular weight of 189.66 g/mol, XLogP of 0.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161087643 is sourced from PubChem (CID 161087643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).