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

C6H7ClFNO2S — CID 151988198

IUPAC4-chloro-4-fluorocyclohexa-1,5-diene-1-sulfonamide
SMILESNS(=O)(=O)C1=CCC(F)(Cl)C=C1
InChIInChI=1S/C6H7ClFNO2S/c7-6(8)3-1-5(2-4-6)12(9,10)11/h1-3H,4H2,(H2,9,10,11)
InChIKeyUECKLZAXWHAUIG-UHFFFAOYSA-N
MW211.64 g/mol
LogP1.02
Rot. Bonds1

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

4-chloro-4-fluorocyclohexa-1,5-diene-1-sulfonamide (PubChem CID 151988198) has the molecular formula C6H7ClFNO2S and a molecular weight of 211.64 g/mol. Its IUPAC name is 4-chloro-4-fluorocyclohexa-1,5-diene-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-4-fluorocyclohexa-1,5-diene-1-sulfonamide
PubChem CID151988198
Molecular FormulaC6H7ClFNO2S
Molecular Weight211.64 g/mol
Exact Mass210.99
IUPAC Name4-chloro-4-fluorocyclohexa-1,5-diene-1-sulfonamide
SMILESNS(=O)(=O)C1=CCC(F)(Cl)C=C1
InChIInChI=1S/C6H7ClFNO2S/c7-6(8)3-1-5(2-4-6)12(9,10)11/h1-3H,4H2,(H2,9,10,11)
InChIKeyUECKLZAXWHAUIG-UHFFFAOYSA-N
XLogP1.02
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.64
LogP ≤ 51.02
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

1-Fluorocyclohexa-2,4-diene-1-sulfonamide
CID 67459447
6-Chloro-6-fluorocyclohexa-2,4-diene-1-sulfonyl chloride
CID 87548713
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
4-Chloro-4,5-difluorocyclohexa-1,5-diene-1-sulfonamide
CID 151929637
1-Fluorocyclohexa-2,4-diene-1-sulfonyl chloride
CID 153873601
1-chloro-6-fluoro-1-N,3-N-dihydroxycyclohexa-3,5-diene-1,3-disulfonamide
CID 153936530
(4S)-4-fluorocyclohexa-1,5-diene-1-sulfonyl chloride
CID 163511445

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-fluorocyclohexa-1,5-diene-1-sulfonamide?
The IUPAC name of 4-chloro-4-fluorocyclohexa-1,5-diene-1-sulfonamide (CID 151988198) is 4-chloro-4-fluorocyclohexa-1,5-diene-1-sulfonamide.
What is the SMILES notation for 4-chloro-4-fluorocyclohexa-1,5-diene-1-sulfonamide?
The canonical SMILES for 4-chloro-4-fluorocyclohexa-1,5-diene-1-sulfonamide is NS(=O)(=O)C1=CCC(F)(Cl)C=C1.
What is the InChIKey of 4-chloro-4-fluorocyclohexa-1,5-diene-1-sulfonamide?
The InChIKey is UECKLZAXWHAUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClFNO2S/c7-6(8)3-1-5(2-4-6)12(9,10)11/h1-3H,4H2,(H2,9,10,11).
What are the key properties of 4-chloro-4-fluorocyclohexa-1,5-diene-1-sulfonamide?
4-chloro-4-fluorocyclohexa-1,5-diene-1-sulfonamide has a molecular weight of 211.64 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-fluorocyclohexa-1,5-diene-1-sulfonamide is sourced from PubChem (CID 151988198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).