(1E)-2,5-dimethylhexa-1,4-diene-1-sulfonyl chloride

C8H13ClO2S — CID 123740144

IUPAC(1E)-2,5-dimethylhexa-1,4-diene-1-sulfonyl chloride
SMILESCC(C)=CC/C(C)=C/S(=O)(=O)Cl
InChIInChI=1S/C8H13ClO2S/c1-7(2)4-5-8(3)6-12(9,10)11/h4,6H,5H2,1-3H3/b8-6+
InChIKeyAEYHDCHILZQOOO-SOFGYWHQSA-N
MW208.71 g/mol
LogP2.82
Rot. Bonds3

About (1E)-2,5-dimethylhexa-1,4-diene-1-sulfonyl chloride

(1E)-2,5-dimethylhexa-1,4-diene-1-sulfonyl chloride (PubChem CID 123740144) has the molecular formula C8H13ClO2S and a molecular weight of 208.71 g/mol. Its IUPAC name is (1E)-2,5-dimethylhexa-1,4-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name(1E)-2,5-dimethylhexa-1,4-diene-1-sulfonyl chloride
PubChem CID123740144
Molecular FormulaC8H13ClO2S
Molecular Weight208.71 g/mol
Exact Mass208.03
IUPAC Name(1E)-2,5-dimethylhexa-1,4-diene-1-sulfonyl chloride
SMILESCC(C)=CC/C(C)=C/S(=O)(=O)Cl
InChIInChI=1S/C8H13ClO2S/c1-7(2)4-5-8(3)6-12(9,10)11/h4,6H,5H2,1-3H3/b8-6+
InChIKeyAEYHDCHILZQOOO-SOFGYWHQSA-N
XLogP2.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.71
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5E)-2,5-dimethylhepta-2,5-diene
CID 12688397
5-methyl-2-oxohex-4-enoyl chloride
CID 139842027
(1Z)-N,N,2,6-tetramethylhepta-1,5-diene-1-sulfonamide
CID 56942264
(1Z)-2-ethylpenta-1,3-diene-1-sulfonyl chloride
CID 123215534
(2E)-3,7-dimethyl-1-sulfonatoselanylocta-2,6-diene
CID 59008376
(E)-3-chloro-2-methylprop-1-ene-1-sulfonamide
CID 55301289
CID 87586544
CID 87586544
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] methanesulfonate
CID 71736876
methyl (2Z)-2-(1-methoxyethylidene)-5-methylhex-4-enoate
CID 10954531
(E)-1-chloro-2-methyl-4-methylsulfonylbut-2-ene
CID 12572206
2-imino-1-(3-methylbut-2-enylphosphanylidene)ethanesulfonyl chloride
CID 91138879
3-chloro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
CID 82915908

Frequently Asked Questions

What is the IUPAC name of (1E)-2,5-dimethylhexa-1,4-diene-1-sulfonyl chloride?
The IUPAC name of (1E)-2,5-dimethylhexa-1,4-diene-1-sulfonyl chloride (CID 123740144) is (1E)-2,5-dimethylhexa-1,4-diene-1-sulfonyl chloride.
What is the SMILES notation for (1E)-2,5-dimethylhexa-1,4-diene-1-sulfonyl chloride?
The canonical SMILES for (1E)-2,5-dimethylhexa-1,4-diene-1-sulfonyl chloride is CC(C)=CC/C(C)=C/S(=O)(=O)Cl.
What is the InChIKey of (1E)-2,5-dimethylhexa-1,4-diene-1-sulfonyl chloride?
The InChIKey is AEYHDCHILZQOOO-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H13ClO2S/c1-7(2)4-5-8(3)6-12(9,10)11/h4,6H,5H2,1-3H3/b8-6+.
What are the key properties of (1E)-2,5-dimethylhexa-1,4-diene-1-sulfonyl chloride?
(1E)-2,5-dimethylhexa-1,4-diene-1-sulfonyl chloride has a molecular weight of 208.71 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2,5-dimethylhexa-1,4-diene-1-sulfonyl chloride is sourced from PubChem (CID 123740144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).