4-(3-chlorophenyl)sulfonylbutanenitrile

C10H10ClNO2S — CID 64692249

IUPAC4-(3-chlorophenyl)sulfonylbutanenitrile
SMILESN#CCCCS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C10H10ClNO2S/c11-9-4-3-5-10(8-9)15(13,14)7-2-1-6-12/h3-5,8H,1-2,7H2
InChIKeyFDFBGCOUCRDTCL-UHFFFAOYSA-N
MW243.72 g/mol
LogP2.42
Rot. Bonds4

About 4-(3-chlorophenyl)sulfonylbutanenitrile

4-(3-chlorophenyl)sulfonylbutanenitrile (PubChem CID 64692249) has the molecular formula C10H10ClNO2S and a molecular weight of 243.72 g/mol. Its IUPAC name is 4-(3-chlorophenyl)sulfonylbutanenitrile.

Molecular Properties

Compound Name4-(3-chlorophenyl)sulfonylbutanenitrile
PubChem CID64692249
Molecular FormulaC10H10ClNO2S
Molecular Weight243.72 g/mol
Exact Mass243.01
IUPAC Name4-(3-chlorophenyl)sulfonylbutanenitrile
SMILESN#CCCCS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C10H10ClNO2S/c11-9-4-3-5-10(8-9)15(13,14)7-2-1-6-12/h3-5,8H,1-2,7H2
InChIKeyFDFBGCOUCRDTCL-UHFFFAOYSA-N
XLogP2.42
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.72
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)sulfonylbutanenitrile?
The IUPAC name of 4-(3-chlorophenyl)sulfonylbutanenitrile (CID 64692249) is 4-(3-chlorophenyl)sulfonylbutanenitrile.
What is the SMILES notation for 4-(3-chlorophenyl)sulfonylbutanenitrile?
The canonical SMILES for 4-(3-chlorophenyl)sulfonylbutanenitrile is N#CCCCS(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)sulfonylbutanenitrile?
The InChIKey is FDFBGCOUCRDTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2S/c11-9-4-3-5-10(8-9)15(13,14)7-2-1-6-12/h3-5,8H,1-2,7H2.
What are the key properties of 4-(3-chlorophenyl)sulfonylbutanenitrile?
4-(3-chlorophenyl)sulfonylbutanenitrile has a molecular weight of 243.72 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)sulfonylbutanenitrile is sourced from PubChem (CID 64692249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).