2-(1,3,5-trimethylcyclohexa-2,4-dien-1-yl)benzenesulfonyl chloride

C15H17ClO2S — CID 141071985

IUPAC2-(1,3,5-trimethylcyclohexa-2,4-dien-1-yl)benzenesulfonyl chloride
SMILESCC1=CC(C)(c2ccccc2S(=O)(=O)Cl)CC(C)=C1
InChIInChI=1S/C15H17ClO2S/c1-11-8-12(2)10-15(3,9-11)13-6-4-5-7-14(13)19(16,17)18/h4-9H,10H2,1-3H3
InChIKeySGGLUIVHXUEFIS-UHFFFAOYSA-N
MW296.82 g/mol
LogP4.17
Rot. Bonds2

About 2-(1,3,5-trimethylcyclohexa-2,4-dien-1-yl)benzenesulfonyl chloride

2-(1,3,5-trimethylcyclohexa-2,4-dien-1-yl)benzenesulfonyl chloride (PubChem CID 141071985) has the molecular formula C15H17ClO2S and a molecular weight of 296.82 g/mol. Its IUPAC name is 2-(1,3,5-trimethylcyclohexa-2,4-dien-1-yl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-(1,3,5-trimethylcyclohexa-2,4-dien-1-yl)benzenesulfonyl chloride
PubChem CID141071985
Molecular FormulaC15H17ClO2S
Molecular Weight296.82 g/mol
Exact Mass296.06
IUPAC Name2-(1,3,5-trimethylcyclohexa-2,4-dien-1-yl)benzenesulfonyl chloride
SMILESCC1=CC(C)(c2ccccc2S(=O)(=O)Cl)CC(C)=C1
InChIInChI=1S/C15H17ClO2S/c1-11-8-12(2)10-15(3,9-11)13-6-4-5-7-14(13)19(16,17)18/h4-9H,10H2,1-3H3
InChIKeySGGLUIVHXUEFIS-UHFFFAOYSA-N
XLogP4.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Sodium Dodecylbenzenesulfonate
CID 23662403
Sodium p-decylbenzenesulfonate
CID 23671430
Potassium Dodecylbenzenesulfonate
CID 23694261
2-Mesitylenesulfonyl chloride
CID 13046
o-Toluenesulfonyl chloride
CID 8623
Benzenesulfonic acid, mono-C10-14-alkyl derivs., sodium salts
CID 23707968
Sodium p-cumenesulfonate
CID 23679813
Alkylbenzyl sulfonic acid
CID 23691965
2,4,6-Tris(1-methylethyl)benzenesulfonyl chloride
CID 81042
Ammonium cumenesulfonate (mixed isomers)
CID 161945
Ammonium Dodecylbenzenesulfonate
CID 21881409
Sodium Cumenesulfonate
CID 23665765

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,5-trimethylcyclohexa-2,4-dien-1-yl)benzenesulfonyl chloride?
The IUPAC name of 2-(1,3,5-trimethylcyclohexa-2,4-dien-1-yl)benzenesulfonyl chloride (CID 141071985) is 2-(1,3,5-trimethylcyclohexa-2,4-dien-1-yl)benzenesulfonyl chloride.
What is the SMILES notation for 2-(1,3,5-trimethylcyclohexa-2,4-dien-1-yl)benzenesulfonyl chloride?
The canonical SMILES for 2-(1,3,5-trimethylcyclohexa-2,4-dien-1-yl)benzenesulfonyl chloride is CC1=CC(C)(c2ccccc2S(=O)(=O)Cl)CC(C)=C1.
What is the InChIKey of 2-(1,3,5-trimethylcyclohexa-2,4-dien-1-yl)benzenesulfonyl chloride?
The InChIKey is SGGLUIVHXUEFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO2S/c1-11-8-12(2)10-15(3,9-11)13-6-4-5-7-14(13)19(16,17)18/h4-9H,10H2,1-3H3.
What are the key properties of 2-(1,3,5-trimethylcyclohexa-2,4-dien-1-yl)benzenesulfonyl chloride?
2-(1,3,5-trimethylcyclohexa-2,4-dien-1-yl)benzenesulfonyl chloride has a molecular weight of 296.82 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,5-trimethylcyclohexa-2,4-dien-1-yl)benzenesulfonyl chloride is sourced from PubChem (CID 141071985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).