4-chloro-N-(6,6-difluorohex-5-enyl)benzenesulfonamide

C12H14ClF2NO2S — CID 139830881

IUPAC4-chloro-N-(6,6-difluorohex-5-enyl)benzenesulfonamide
SMILESO=S(=O)(NCCCCC=C(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClF2NO2S/c13-10-5-7-11(8-6-10)19(17,18)16-9-3-1-2-4-12(14)15/h4-8,16H,1-3,9H2
InChIKeyIUIVXHPBVYARTC-UHFFFAOYSA-N
MW309.77 g/mol
LogP3.57
Rot. Bonds7

About 4-chloro-N-(6,6-difluorohex-5-enyl)benzenesulfonamide

4-chloro-N-(6,6-difluorohex-5-enyl)benzenesulfonamide (PubChem CID 139830881) has the molecular formula C12H14ClF2NO2S and a molecular weight of 309.77 g/mol. Its IUPAC name is 4-chloro-N-(6,6-difluorohex-5-enyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(6,6-difluorohex-5-enyl)benzenesulfonamide
PubChem CID139830881
Molecular FormulaC12H14ClF2NO2S
Molecular Weight309.77 g/mol
Exact Mass309.04
IUPAC Name4-chloro-N-(6,6-difluorohex-5-enyl)benzenesulfonamide
SMILESO=S(=O)(NCCCCC=C(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClF2NO2S/c13-10-5-7-11(8-6-10)19(17,18)16-9-3-1-2-4-12(14)15/h4-8,16H,1-3,9H2
InChIKeyIUIVXHPBVYARTC-UHFFFAOYSA-N
XLogP3.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-chloro-N-(6,6-difluorohex-5-enyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(6,6-difluorohex-5-enyl)benzenesulfonamide (CID 139830881) is 4-chloro-N-(6,6-difluorohex-5-enyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(6,6-difluorohex-5-enyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(6,6-difluorohex-5-enyl)benzenesulfonamide is O=S(=O)(NCCCCC=C(F)F)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(6,6-difluorohex-5-enyl)benzenesulfonamide?
The InChIKey is IUIVXHPBVYARTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NO2S/c13-10-5-7-11(8-6-10)19(17,18)16-9-3-1-2-4-12(14)15/h4-8,16H,1-3,9H2.
What are the key properties of 4-chloro-N-(6,6-difluorohex-5-enyl)benzenesulfonamide?
4-chloro-N-(6,6-difluorohex-5-enyl)benzenesulfonamide has a molecular weight of 309.77 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(6,6-difluorohex-5-enyl)benzenesulfonamide is sourced from PubChem (CID 139830881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).