4-fluoro-1-methylcyclohexa-2,4-diene-1-sulfonyl chloride

C7H8ClFO2S — CID 162026697

IUPAC4-fluoro-1-methylcyclohexa-2,4-diene-1-sulfonyl chloride
SMILESCC1(S(=O)(=O)Cl)C=CC(F)=CC1
InChIInChI=1S/C7H8ClFO2S/c1-7(12(8,10)11)4-2-6(9)3-5-7/h2-4H,5H2,1H3
InChIKeyYVLXPPIMDWJUPA-UHFFFAOYSA-N
MW210.66 g/mol
LogP2.13
Rot. Bonds1

About 4-fluoro-1-methylcyclohexa-2,4-diene-1-sulfonyl chloride

4-fluoro-1-methylcyclohexa-2,4-diene-1-sulfonyl chloride (PubChem CID 162026697) has the molecular formula C7H8ClFO2S and a molecular weight of 210.66 g/mol. Its IUPAC name is 4-fluoro-1-methylcyclohexa-2,4-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name4-fluoro-1-methylcyclohexa-2,4-diene-1-sulfonyl chloride
PubChem CID162026697
Molecular FormulaC7H8ClFO2S
Molecular Weight210.66 g/mol
Exact Mass209.99
IUPAC Name4-fluoro-1-methylcyclohexa-2,4-diene-1-sulfonyl chloride
SMILESCC1(S(=O)(=O)Cl)C=CC(F)=CC1
InChIInChI=1S/C7H8ClFO2S/c1-7(12(8,10)11)4-2-6(9)3-5-7/h2-4H,5H2,1H3
InChIKeyYVLXPPIMDWJUPA-UHFFFAOYSA-N
XLogP2.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-fluoro-1-methylcyclohexa-2,4-diene-1-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Toluenesulfonic acid
CID 46835679
Sodium p-xylene sulfonate
CID 129649698
1-Methylcyclohexa-2,4-diene-1-sulfonyl fluoride
CID 18625654
(3Z,5E)-5-(fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonate
CID 58734652
6-Fluoro-1-methylcyclohexa-2,4-diene-1-sulfonamide
CID 69295249
3-(Trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride
CID 87084600
1,4,5-Trifluoro-6-methylcyclohexa-2,4-diene-1-sulfonyl chloride
CID 88329436
4-Fluoro-6-methylcyclohexa-2,4-diene-1-sulfinate
CID 89243418
4-Fluoro-5-methylcyclohexa-1,3-diene-1-sulfonyl fluoride
CID 118233757
2,6-Difluorocyclohexa-1,3-diene-1-sulfonyl chloride
CID 123139507
6-Fluoroocta-3,5,7-triene-3-sulfonyl chloride
CID 123963654
(2E,4E)-1,5-difluorohepta-2,4-diene-3-sulfonyl chloride
CID 134449009

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-methylcyclohexa-2,4-diene-1-sulfonyl chloride?
The IUPAC name of 4-fluoro-1-methylcyclohexa-2,4-diene-1-sulfonyl chloride (CID 162026697) is 4-fluoro-1-methylcyclohexa-2,4-diene-1-sulfonyl chloride.
What is the SMILES notation for 4-fluoro-1-methylcyclohexa-2,4-diene-1-sulfonyl chloride?
The canonical SMILES for 4-fluoro-1-methylcyclohexa-2,4-diene-1-sulfonyl chloride is CC1(S(=O)(=O)Cl)C=CC(F)=CC1.
What is the InChIKey of 4-fluoro-1-methylcyclohexa-2,4-diene-1-sulfonyl chloride?
The InChIKey is YVLXPPIMDWJUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClFO2S/c1-7(12(8,10)11)4-2-6(9)3-5-7/h2-4H,5H2,1H3.
What are the key properties of 4-fluoro-1-methylcyclohexa-2,4-diene-1-sulfonyl chloride?
4-fluoro-1-methylcyclohexa-2,4-diene-1-sulfonyl chloride has a molecular weight of 210.66 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-methylcyclohexa-2,4-diene-1-sulfonyl chloride is sourced from PubChem (CID 162026697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).