6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonamide

C6H7ClFNO2S — CID 90357948

IUPAC6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonamide
SMILESNS(=O)(=O)C1C=CC=CC1(F)Cl
InChIInChI=1S/C6H7ClFNO2S/c7-6(8)4-2-1-3-5(6)12(9,10)11/h1-5H,(H2,9,10,11)
InChIKeyKYIAVBNYLHDZFX-UHFFFAOYSA-N
MW211.65 g/mol
LogP0.67
Rot. Bonds1

About 6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonamide

6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonamide (PubChem CID 90357948) has the molecular formula C6H7ClFNO2S and a molecular weight of 211.65 g/mol. Its IUPAC name is 6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

Compound Name6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonamide
PubChem CID90357948
Molecular FormulaC6H7ClFNO2S
Molecular Weight211.65 g/mol
Exact Mass210.99
IUPAC Name6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonamide
SMILESNS(=O)(=O)C1C=CC=CC1(F)Cl
InChIInChI=1S/C6H7ClFNO2S/c7-6(8)4-2-1-3-5(6)12(9,10)11/h1-5H,(H2,9,10,11)
InChIKeyKYIAVBNYLHDZFX-UHFFFAOYSA-N
XLogP0.67
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 50.67
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

CID 87548713
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CID 151988198
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CID 67968785
CID 67968785
CID 67982082
CID 67982082
CID 89340000
CID 89340000
CID 141401791
CID 141401791
CID 154411866
CID 154411866
CID 154432589
CID 154432589
CID 176366747
CID 176366747

Frequently Asked Questions

What is the IUPAC name of 6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonamide?
The IUPAC name of 6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonamide (CID 90357948) is 6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonamide.
What is the SMILES notation for 6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonamide?
The canonical SMILES for 6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonamide is NS(=O)(=O)C1C=CC=CC1(F)Cl.
What is the InChIKey of 6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonamide?
The InChIKey is KYIAVBNYLHDZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClFNO2S/c7-6(8)4-2-1-3-5(6)12(9,10)11/h1-5H,(H2,9,10,11).
What are the key properties of 6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonamide?
6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 211.65 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 90357948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).