6-sulfanylidenecyclohexa-1,3-diene-1-sulfonyl chloride

C6H5ClO2S2 — CID 22075479

IUPAC6-sulfanylidenecyclohexa-1,3-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1=CC=CCC1=S
InChIInChI=1S/C6H5ClO2S2/c7-11(8,9)6-4-2-1-3-5(6)10/h1-2,4H,3H2
InChIKeyWJNRGFLAVREDOV-UHFFFAOYSA-N
MW208.69 g/mol
LogP1.77
Rot. Bonds1

About 6-sulfanylidenecyclohexa-1,3-diene-1-sulfonyl chloride

6-sulfanylidenecyclohexa-1,3-diene-1-sulfonyl chloride (PubChem CID 22075479) has the molecular formula C6H5ClO2S2 and a molecular weight of 208.69 g/mol. Its IUPAC name is 6-sulfanylidenecyclohexa-1,3-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name6-sulfanylidenecyclohexa-1,3-diene-1-sulfonyl chloride
PubChem CID22075479
Molecular FormulaC6H5ClO2S2
Molecular Weight208.69 g/mol
Exact Mass207.94
IUPAC Name6-sulfanylidenecyclohexa-1,3-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1=CC=CCC1=S
InChIInChI=1S/C6H5ClO2S2/c7-11(8,9)6-4-2-1-3-5(6)10/h1-2,4H,3H2
InChIKeyWJNRGFLAVREDOV-UHFFFAOYSA-N
XLogP1.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Sulfonylbenzene
CID 18756164
Cyclohexa-1,3-diene-1-sulfonyl chloride
CID 23194369
1-Chloro-4-sulfonyl-benzene
CID 87840553
2,6-Difluorocyclohexa-1,3-diene-1-sulfonyl chloride
CID 123139507
1,6-Difluorocyclohexa-2,4-diene-1-sulfonyl chloride
CID 139641079
1,4-Difluorocyclohexa-2,4-diene-1-sulfonyl chloride
CID 139643842
6-Sulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride
CID 150687104
1,3-Difluorocyclohexa-2,4-diene-1-sulfonyl chloride
CID 151409203
1-Fluorocyclohexa-2,4-diene-1-sulfonyl chloride
CID 153873601
5-Fluoro-6-sulfonylcyclohexa-1,3-diene
CID 154082560
(4S)-4-fluorocyclohexa-1,5-diene-1-sulfonyl chloride
CID 163511445
2-Fluorocyclohexa-1,5-diene-1-sulfonyl chloride
CID 166858897

Frequently Asked Questions

What is the IUPAC name of 6-sulfanylidenecyclohexa-1,3-diene-1-sulfonyl chloride?
The IUPAC name of 6-sulfanylidenecyclohexa-1,3-diene-1-sulfonyl chloride (CID 22075479) is 6-sulfanylidenecyclohexa-1,3-diene-1-sulfonyl chloride.
What is the SMILES notation for 6-sulfanylidenecyclohexa-1,3-diene-1-sulfonyl chloride?
The canonical SMILES for 6-sulfanylidenecyclohexa-1,3-diene-1-sulfonyl chloride is O=S(=O)(Cl)C1=CC=CCC1=S.
What is the InChIKey of 6-sulfanylidenecyclohexa-1,3-diene-1-sulfonyl chloride?
The InChIKey is WJNRGFLAVREDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClO2S2/c7-11(8,9)6-4-2-1-3-5(6)10/h1-2,4H,3H2.
What are the key properties of 6-sulfanylidenecyclohexa-1,3-diene-1-sulfonyl chloride?
6-sulfanylidenecyclohexa-1,3-diene-1-sulfonyl chloride has a molecular weight of 208.69 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfanylidenecyclohexa-1,3-diene-1-sulfonyl chloride is sourced from PubChem (CID 22075479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).