cyclohexa-1,3-diene-1-sulfonyl chloride

C6H7ClO2S — CID 23194369

IUPACcyclohexa-1,3-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1=CC=CCC1
InChIInChI=1S/C6H7ClO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-2,4H,3,5H2
InChIKeyXBIPRVQQGYETKV-UHFFFAOYSA-N
MW178.64 g/mol
LogP1.79
Rot. Bonds1

About cyclohexa-1,3-diene-1-sulfonyl chloride

cyclohexa-1,3-diene-1-sulfonyl chloride (PubChem CID 23194369) has the molecular formula C6H7ClO2S and a molecular weight of 178.64 g/mol. Its IUPAC name is cyclohexa-1,3-diene-1-sulfonyl chloride.

Molecular Properties

Compound Namecyclohexa-1,3-diene-1-sulfonyl chloride
PubChem CID23194369
Molecular FormulaC6H7ClO2S
Molecular Weight178.64 g/mol
Exact Mass177.99
IUPAC Namecyclohexa-1,3-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1=CC=CCC1
InChIInChI=1S/C6H7ClO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-2,4H,3,5H2
InChIKeyXBIPRVQQGYETKV-UHFFFAOYSA-N
XLogP1.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.64
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-diene-1-sulfonyl chloride?
The IUPAC name of cyclohexa-1,3-diene-1-sulfonyl chloride (CID 23194369) is cyclohexa-1,3-diene-1-sulfonyl chloride.
What is the SMILES notation for cyclohexa-1,3-diene-1-sulfonyl chloride?
The canonical SMILES for cyclohexa-1,3-diene-1-sulfonyl chloride is O=S(=O)(Cl)C1=CC=CCC1.
What is the InChIKey of cyclohexa-1,3-diene-1-sulfonyl chloride?
The InChIKey is XBIPRVQQGYETKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-2,4H,3,5H2.
What are the key properties of cyclohexa-1,3-diene-1-sulfonyl chloride?
cyclohexa-1,3-diene-1-sulfonyl chloride has a molecular weight of 178.64 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-diene-1-sulfonyl chloride is sourced from PubChem (CID 23194369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).