4-chloro-4,5-difluorocyclohexa-1,5-diene-1-sulfonamide

C6H6ClF2NO2S — CID 151929637

IUPAC4-chloro-4,5-difluorocyclohexa-1,5-diene-1-sulfonamide
SMILESNS(=O)(=O)C1=CCC(F)(Cl)C(F)=C1
InChIInChI=1S/C6H6ClF2NO2S/c7-6(9)2-1-4(3-5(6)8)13(10,11)12/h1,3H,2H2,(H2,10,11,12)
InChIKeySYMZSBORBKYXBI-UHFFFAOYSA-N
MW229.63 g/mol
LogP1.32
Rot. Bonds1

About 4-chloro-4,5-difluorocyclohexa-1,5-diene-1-sulfonamide

4-chloro-4,5-difluorocyclohexa-1,5-diene-1-sulfonamide (PubChem CID 151929637) has the molecular formula C6H6ClF2NO2S and a molecular weight of 229.63 g/mol. Its IUPAC name is 4-chloro-4,5-difluorocyclohexa-1,5-diene-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-4,5-difluorocyclohexa-1,5-diene-1-sulfonamide
PubChem CID151929637
Molecular FormulaC6H6ClF2NO2S
Molecular Weight229.63 g/mol
Exact Mass228.98
IUPAC Name4-chloro-4,5-difluorocyclohexa-1,5-diene-1-sulfonamide
SMILESNS(=O)(=O)C1=CCC(F)(Cl)C(F)=C1
InChIInChI=1S/C6H6ClF2NO2S/c7-6(9)2-1-4(3-5(6)8)13(10,11)12/h1,3H,2H2,(H2,10,11,12)
InChIKeySYMZSBORBKYXBI-UHFFFAOYSA-N
XLogP1.32
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.63
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Fluorocyclohexa-1,5-diene-1-sulfonamide
CID 89382549
6-Chloro-6-fluorocyclohexa-2,4-diene-1-sulfonamide
CID 90357948
4-Chloro-2,4-difluorocyclohexa-1,5-diene-1-sulfonyl chloride
CID 135378869
4-chloro-N-(trifluoromethylsulfonyl)cyclohexa-1,3-diene-1-sulfonamide
CID 138651340
1,5-Difluorocyclohexa-2,4-diene-1-sulfonamide
CID 139900659
1,6-Difluorocyclohexa-2,4-diene-1-sulfonamide
CID 139900662
3,5-Difluorocyclohexa-1,5-diene-1-sulfonyl chloride
CID 146577473
4-Chloro-4-fluorocyclohexa-1,5-diene-1-sulfonamide
CID 151988198
1-chloro-6-fluoro-1-N,3-N-dihydroxycyclohexa-3,5-diene-1,3-disulfonamide
CID 153936530
4,4-Difluorocyclohexa-1,5-diene-1-sulfonamide
CID 153981917
3-Chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
CID 87665830
4-Chlorocyclohexa-1,3-diene-1-sulfonamide
CID 91097982

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4,5-difluorocyclohexa-1,5-diene-1-sulfonamide?
The IUPAC name of 4-chloro-4,5-difluorocyclohexa-1,5-diene-1-sulfonamide (CID 151929637) is 4-chloro-4,5-difluorocyclohexa-1,5-diene-1-sulfonamide.
What is the SMILES notation for 4-chloro-4,5-difluorocyclohexa-1,5-diene-1-sulfonamide?
The canonical SMILES for 4-chloro-4,5-difluorocyclohexa-1,5-diene-1-sulfonamide is NS(=O)(=O)C1=CCC(F)(Cl)C(F)=C1.
What is the InChIKey of 4-chloro-4,5-difluorocyclohexa-1,5-diene-1-sulfonamide?
The InChIKey is SYMZSBORBKYXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF2NO2S/c7-6(9)2-1-4(3-5(6)8)13(10,11)12/h1,3H,2H2,(H2,10,11,12).
What are the key properties of 4-chloro-4,5-difluorocyclohexa-1,5-diene-1-sulfonamide?
4-chloro-4,5-difluorocyclohexa-1,5-diene-1-sulfonamide has a molecular weight of 229.63 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4,5-difluorocyclohexa-1,5-diene-1-sulfonamide is sourced from PubChem (CID 151929637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).