3-(2-chloro-6-fluorophenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile

C14H9ClFNO3S — CID 621502

IUPAC3-(2-chloro-6-fluorophenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile
SMILESN#CC(=Cc1c(F)cccc1Cl)S(=O)(=O)Cc1ccco1
InChIInChI=1S/C14H9ClFNO3S/c15-13-4-1-5-14(16)12(13)7-11(8-17)21(18,19)9-10-3-2-6-20-10/h1-7H,9H2
InChIKeyHDAJEWKEKDJLMZ-UHFFFAOYSA-N
MW325.75 g/mol
LogP3.55
Rot. Bonds4

About 3-(2-chloro-6-fluorophenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile

3-(2-chloro-6-fluorophenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile (PubChem CID 621502) has the molecular formula C14H9ClFNO3S and a molecular weight of 325.75 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile
PubChem CID621502
Molecular FormulaC14H9ClFNO3S
Molecular Weight325.75 g/mol
Exact Mass325.00
IUPAC Name3-(2-chloro-6-fluorophenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile
SMILESN#CC(=Cc1c(F)cccc1Cl)S(=O)(=O)Cc1ccco1
InChIInChI=1S/C14H9ClFNO3S/c15-13-4-1-5-14(16)12(13)7-11(8-17)21(18,19)9-10-3-2-6-20-10/h1-7H,9H2
InChIKeyHDAJEWKEKDJLMZ-UHFFFAOYSA-N
XLogP3.55
TPSA71.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile (CID 621502) is 3-(2-chloro-6-fluorophenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile is N#CC(=Cc1c(F)cccc1Cl)S(=O)(=O)Cc1ccco1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile?
The InChIKey is HDAJEWKEKDJLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFNO3S/c15-13-4-1-5-14(16)12(13)7-11(8-17)21(18,19)9-10-3-2-6-20-10/h1-7H,9H2.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile?
3-(2-chloro-6-fluorophenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile has a molecular weight of 325.75 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile is sourced from PubChem (CID 621502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).