1-cyanoethanesulfonyl chloride

C3H4ClNO2S — CID 15259931

IUPAC1-cyanoethanesulfonyl chloride
SMILESCC(C#N)S(=O)(=O)Cl
InChIInChI=1S/C3H4ClNO2S/c1-3(2-5)8(4,6)7/h3H,1H3
InChIKeySRCZKNRKHJHVCD-UHFFFAOYSA-N
MW153.59 g/mol
LogP0.47
Rot. Bonds1

About 1-cyanoethanesulfonyl chloride

1-cyanoethanesulfonyl chloride (PubChem CID 15259931) has the molecular formula C3H4ClNO2S and a molecular weight of 153.59 g/mol. Its IUPAC name is 1-cyanoethanesulfonyl chloride.

Molecular Properties

Compound Name1-cyanoethanesulfonyl chloride
PubChem CID15259931
Molecular FormulaC3H4ClNO2S
Molecular Weight153.59 g/mol
Exact Mass152.97
IUPAC Name1-cyanoethanesulfonyl chloride
SMILESCC(C#N)S(=O)(=O)Cl
InChIInChI=1S/C3H4ClNO2S/c1-3(2-5)8(4,6)7/h3H,1H3
InChIKeySRCZKNRKHJHVCD-UHFFFAOYSA-N
XLogP0.47
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.59
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Sodium beta-sulfopropionitrile
CID 23680276
3-Cyano-1-propanesulfonyl chloride
CID 43244747
2-Cyanoethane-1-sulfonyl chloride
CID 21330264
Sodium 2-cyanoethane-1-sulfinate
CID 23665192
1-Cyano-1-propanesulfonyl chloride
CID 54478637
1-Cyano-1-methylethane-1-sulfonyl chloride
CID 55279680
2-Methanesulfonylpropanenitrile
CID 61693063
1-Cyanoethane-1-sulfonamide
CID 61695694
2-Cyano-2,2-dimethylethane-1-sulfonyl chloride
CID 71757988
2-Cyanoethanesulfonic acid
CID 68190
2-Cyanoethanesulfinate
CID 13226206
2-Cyanoethane-1-sulfonyl fluoride
CID 132184768

Frequently Asked Questions

What is the IUPAC name of 1-cyanoethanesulfonyl chloride?
The IUPAC name of 1-cyanoethanesulfonyl chloride (CID 15259931) is 1-cyanoethanesulfonyl chloride.
What is the SMILES notation for 1-cyanoethanesulfonyl chloride?
The canonical SMILES for 1-cyanoethanesulfonyl chloride is CC(C#N)S(=O)(=O)Cl.
What is the InChIKey of 1-cyanoethanesulfonyl chloride?
The InChIKey is SRCZKNRKHJHVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4ClNO2S/c1-3(2-5)8(4,6)7/h3H,1H3.
What are the key properties of 1-cyanoethanesulfonyl chloride?
1-cyanoethanesulfonyl chloride has a molecular weight of 153.59 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethanesulfonyl chloride is sourced from PubChem (CID 15259931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).