1,4-difluorocyclohexa-2,4-diene-1-sulfonyl chloride

C6H5ClF2O2S — CID 139643842

IUPAC1,4-difluorocyclohexa-2,4-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1(F)C=CC(F)=CC1
InChIInChI=1S/C6H5ClF2O2S/c7-12(10,11)6(9)3-1-5(8)2-4-6/h1-3H,4H2
InChIKeyPMPDUIWWHXDVSS-UHFFFAOYSA-N
MW214.62 g/mol
LogP2.03
Rot. Bonds1

About 1,4-difluorocyclohexa-2,4-diene-1-sulfonyl chloride

1,4-difluorocyclohexa-2,4-diene-1-sulfonyl chloride (PubChem CID 139643842) has the molecular formula C6H5ClF2O2S and a molecular weight of 214.62 g/mol. Its IUPAC name is 1,4-difluorocyclohexa-2,4-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name1,4-difluorocyclohexa-2,4-diene-1-sulfonyl chloride
PubChem CID139643842
Molecular FormulaC6H5ClF2O2S
Molecular Weight214.62 g/mol
Exact Mass213.97
IUPAC Name1,4-difluorocyclohexa-2,4-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1(F)C=CC(F)=CC1
InChIInChI=1S/C6H5ClF2O2S/c7-12(10,11)6(9)3-1-5(8)2-4-6/h1-3H,4H2
InChIKeyPMPDUIWWHXDVSS-UHFFFAOYSA-N
XLogP2.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.62
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-difluorocyclohexa-2,4-diene-1-sulfonyl chloride?
The IUPAC name of 1,4-difluorocyclohexa-2,4-diene-1-sulfonyl chloride (CID 139643842) is 1,4-difluorocyclohexa-2,4-diene-1-sulfonyl chloride.
What is the SMILES notation for 1,4-difluorocyclohexa-2,4-diene-1-sulfonyl chloride?
The canonical SMILES for 1,4-difluorocyclohexa-2,4-diene-1-sulfonyl chloride is O=S(=O)(Cl)C1(F)C=CC(F)=CC1.
What is the InChIKey of 1,4-difluorocyclohexa-2,4-diene-1-sulfonyl chloride?
The InChIKey is PMPDUIWWHXDVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClF2O2S/c7-12(10,11)6(9)3-1-5(8)2-4-6/h1-3H,4H2.
What are the key properties of 1,4-difluorocyclohexa-2,4-diene-1-sulfonyl chloride?
1,4-difluorocyclohexa-2,4-diene-1-sulfonyl chloride has a molecular weight of 214.62 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluorocyclohexa-2,4-diene-1-sulfonyl chloride is sourced from PubChem (CID 139643842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).