chlorosulfonyloxymethane;isocyanic acid

C2H4ClNO4S — CID 172863674

IUPACchlorosulfonyloxymethane;isocyanic acid
SMILESCOS(=O)(=O)Cl.N=C=O
InChIInChI=1S/CH3ClO3S.CHNO/c1-5-6(2,3)4;2-1-3/h1H3;2H
InChIKeyZRTDPKIBSVRAMQ-UHFFFAOYSA-N
MW173.58 g/mol
LogP0.02
Rot. Bonds1

About chlorosulfonyloxymethane;isocyanic acid

chlorosulfonyloxymethane;isocyanic acid (PubChem CID 172863674) has the molecular formula C2H4ClNO4S and a molecular weight of 173.58 g/mol. Its IUPAC name is chlorosulfonyloxymethane;isocyanic acid.

Molecular Properties

Compound Namechlorosulfonyloxymethane;isocyanic acid
PubChem CID172863674
Molecular FormulaC2H4ClNO4S
Molecular Weight173.58 g/mol
Exact Mass172.95
IUPAC Namechlorosulfonyloxymethane;isocyanic acid
SMILESCOS(=O)(=O)Cl.N=C=O
InChIInChI=1S/CH3ClO3S.CHNO/c1-5-6(2,3)4;2-1-3/h1H3;2H
InChIKeyZRTDPKIBSVRAMQ-UHFFFAOYSA-N
XLogP0.02
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.58
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chlorosulfonyloxymethane;isocyanic acid?
The IUPAC name of chlorosulfonyloxymethane;isocyanic acid (CID 172863674) is chlorosulfonyloxymethane;isocyanic acid.
What is the SMILES notation for chlorosulfonyloxymethane;isocyanic acid?
The canonical SMILES for chlorosulfonyloxymethane;isocyanic acid is COS(=O)(=O)Cl.N=C=O.
What is the InChIKey of chlorosulfonyloxymethane;isocyanic acid?
The InChIKey is ZRTDPKIBSVRAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/CH3ClO3S.CHNO/c1-5-6(2,3)4;2-1-3/h1H3;2H.
What are the key properties of chlorosulfonyloxymethane;isocyanic acid?
chlorosulfonyloxymethane;isocyanic acid has a molecular weight of 173.58 g/mol, XLogP of 0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chlorosulfonyloxymethane;isocyanic acid is sourced from PubChem (CID 172863674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).