3-fluoro-5-methylcyclohexa-1,5-diene-1-sulfonyl chloride

C7H8ClFO2S — CID 155129852

IUPAC3-fluoro-5-methylcyclohexa-1,5-diene-1-sulfonyl chloride
SMILESCC1=CC(S(=O)(=O)Cl)=CC(F)C1
InChIInChI=1S/C7H8ClFO2S/c1-5-2-6(9)4-7(3-5)12(8,10)11/h3-4,6H,2H2,1H3
InChIKeyLSZSKPIDAQEHEH-UHFFFAOYSA-N
MW210.66 g/mol
LogP2.13
Rot. Bonds1

About 3-fluoro-5-methylcyclohexa-1,5-diene-1-sulfonyl chloride

3-fluoro-5-methylcyclohexa-1,5-diene-1-sulfonyl chloride (PubChem CID 155129852) has the molecular formula C7H8ClFO2S and a molecular weight of 210.66 g/mol. Its IUPAC name is 3-fluoro-5-methylcyclohexa-1,5-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name3-fluoro-5-methylcyclohexa-1,5-diene-1-sulfonyl chloride
PubChem CID155129852
Molecular FormulaC7H8ClFO2S
Molecular Weight210.66 g/mol
Exact Mass209.99
IUPAC Name3-fluoro-5-methylcyclohexa-1,5-diene-1-sulfonyl chloride
SMILESCC1=CC(S(=O)(=O)Cl)=CC(F)C1
InChIInChI=1S/C7H8ClFO2S/c1-5-2-6(9)4-7(3-5)12(8,10)11/h3-4,6H,2H2,1H3
InChIKeyLSZSKPIDAQEHEH-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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methylcyclohexa-1,5-diene-1-sulfonyl chloride?
The IUPAC name of 3-fluoro-5-methylcyclohexa-1,5-diene-1-sulfonyl chloride (CID 155129852) is 3-fluoro-5-methylcyclohexa-1,5-diene-1-sulfonyl chloride.
What is the SMILES notation for 3-fluoro-5-methylcyclohexa-1,5-diene-1-sulfonyl chloride?
The canonical SMILES for 3-fluoro-5-methylcyclohexa-1,5-diene-1-sulfonyl chloride is CC1=CC(S(=O)(=O)Cl)=CC(F)C1.
What is the InChIKey of 3-fluoro-5-methylcyclohexa-1,5-diene-1-sulfonyl chloride?
The InChIKey is LSZSKPIDAQEHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClFO2S/c1-5-2-6(9)4-7(3-5)12(8,10)11/h3-4,6H,2H2,1H3.
What are the key properties of 3-fluoro-5-methylcyclohexa-1,5-diene-1-sulfonyl chloride?
3-fluoro-5-methylcyclohexa-1,5-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 3-fluoro-5-methylcyclohexa-1,5-diene-1-sulfonyl chloride is sourced from PubChem (CID 155129852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).