4-ethyl-3,5-difluorocyclohexa-1,5-diene-1-sulfonyl chloride

C8H9ClF2O2S — CID 154965305

IUPAC4-ethyl-3,5-difluorocyclohexa-1,5-diene-1-sulfonyl chloride
SMILESCCC1C(F)=CC(S(=O)(=O)Cl)=CC1F
InChIInChI=1S/C8H9ClF2O2S/c1-2-6-7(10)3-5(4-8(6)11)14(9,12)13/h3-4,6-7H,2H2,1H3
InChIKeyYSMRAEFDPOOWQC-UHFFFAOYSA-N
MW242.67 g/mol
LogP2.67
Rot. Bonds2

About 4-ethyl-3,5-difluorocyclohexa-1,5-diene-1-sulfonyl chloride

4-ethyl-3,5-difluorocyclohexa-1,5-diene-1-sulfonyl chloride (PubChem CID 154965305) has the molecular formula C8H9ClF2O2S and a molecular weight of 242.67 g/mol. Its IUPAC name is 4-ethyl-3,5-difluorocyclohexa-1,5-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name4-ethyl-3,5-difluorocyclohexa-1,5-diene-1-sulfonyl chloride
PubChem CID154965305
Molecular FormulaC8H9ClF2O2S
Molecular Weight242.67 g/mol
Exact Mass242.00
IUPAC Name4-ethyl-3,5-difluorocyclohexa-1,5-diene-1-sulfonyl chloride
SMILESCCC1C(F)=CC(S(=O)(=O)Cl)=CC1F
InChIInChI=1S/C8H9ClF2O2S/c1-2-6-7(10)3-5(4-8(6)11)14(9,12)13/h3-4,6-7H,2H2,1H3
InChIKeyYSMRAEFDPOOWQC-UHFFFAOYSA-N
XLogP2.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.67
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3,5-difluorocyclohexa-1,5-diene-1-sulfonyl chloride?
The IUPAC name of 4-ethyl-3,5-difluorocyclohexa-1,5-diene-1-sulfonyl chloride (CID 154965305) is 4-ethyl-3,5-difluorocyclohexa-1,5-diene-1-sulfonyl chloride.
What is the SMILES notation for 4-ethyl-3,5-difluorocyclohexa-1,5-diene-1-sulfonyl chloride?
The canonical SMILES for 4-ethyl-3,5-difluorocyclohexa-1,5-diene-1-sulfonyl chloride is CCC1C(F)=CC(S(=O)(=O)Cl)=CC1F.
What is the InChIKey of 4-ethyl-3,5-difluorocyclohexa-1,5-diene-1-sulfonyl chloride?
The InChIKey is YSMRAEFDPOOWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF2O2S/c1-2-6-7(10)3-5(4-8(6)11)14(9,12)13/h3-4,6-7H,2H2,1H3.
What are the key properties of 4-ethyl-3,5-difluorocyclohexa-1,5-diene-1-sulfonyl chloride?
4-ethyl-3,5-difluorocyclohexa-1,5-diene-1-sulfonyl chloride has a molecular weight of 242.67 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3,5-difluorocyclohexa-1,5-diene-1-sulfonyl chloride is sourced from PubChem (CID 154965305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).