(1E)-2,6-dimethylhepta-1,5-diene-1-sulfonyl chloride

C9H15ClO2S — CID 87158960

IUPAC(1E)-2,6-dimethylhepta-1,5-diene-1-sulfonyl chloride
SMILESCC(C)=CCC/C(C)=C/S(=O)(=O)Cl
InChIInChI=1S/C9H15ClO2S/c1-8(2)5-4-6-9(3)7-13(10,11)12/h5,7H,4,6H2,1-3H3/b9-7+
InChIKeyGIUKYSQIDKQONW-VQHVLOKHSA-N
MW222.74 g/mol
LogP3.21
Rot. Bonds4

About (1E)-2,6-dimethylhepta-1,5-diene-1-sulfonyl chloride

(1E)-2,6-dimethylhepta-1,5-diene-1-sulfonyl chloride (PubChem CID 87158960) has the molecular formula C9H15ClO2S and a molecular weight of 222.74 g/mol. Its IUPAC name is (1E)-2,6-dimethylhepta-1,5-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name(1E)-2,6-dimethylhepta-1,5-diene-1-sulfonyl chloride
PubChem CID87158960
Molecular FormulaC9H15ClO2S
Molecular Weight222.74 g/mol
Exact Mass222.05
IUPAC Name(1E)-2,6-dimethylhepta-1,5-diene-1-sulfonyl chloride
SMILESCC(C)=CCC/C(C)=C/S(=O)(=O)Cl
InChIInChI=1S/C9H15ClO2S/c1-8(2)5-4-6-9(3)7-13(10,11)12/h5,7H,4,6H2,1-3H3/b9-7+
InChIKeyGIUKYSQIDKQONW-VQHVLOKHSA-N
XLogP3.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.74
LogP ≤ 53.21
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

(2E)-3,7-dimethyl-1-methylsulfonylocta-2,6-diene
CID 56942406
Geranyl sulfonamide
CID 140114859
5,9,13-Trimethyltetradeca-4,8,12-triene-2-sulfonic acid
CID 91022277
Nerylsulfonamide
CID 129878984
Sodium 2-ethylhex-2-ene-1-sulfonate
CID 170848120
(E)-oct-6-ene-1-sulfonyl chloride
CID 20532497
Oct-6-ene-1-sulfonyl chloride
CID 54277138
4-Methylcyclohex-3-ene-1-sulfonyl chloride
CID 55280023
(1E)-2,6-dimethyl-1-methylsulfonylhepta-1,5-diene
CID 56942263
(1E)-2,6-dimethylhepta-1,5-diene-1-sulfonamide
CID 56942413
(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene-8-sulfinate
CID 58019203
(2E)-3,7-dimethylocta-2,6-diene-1-sulfinate
CID 59907375

Frequently Asked Questions

What is the IUPAC name of (1E)-2,6-dimethylhepta-1,5-diene-1-sulfonyl chloride?
The IUPAC name of (1E)-2,6-dimethylhepta-1,5-diene-1-sulfonyl chloride (CID 87158960) is (1E)-2,6-dimethylhepta-1,5-diene-1-sulfonyl chloride.
What is the SMILES notation for (1E)-2,6-dimethylhepta-1,5-diene-1-sulfonyl chloride?
The canonical SMILES for (1E)-2,6-dimethylhepta-1,5-diene-1-sulfonyl chloride is CC(C)=CCC/C(C)=C/S(=O)(=O)Cl.
What is the InChIKey of (1E)-2,6-dimethylhepta-1,5-diene-1-sulfonyl chloride?
The InChIKey is GIUKYSQIDKQONW-VQHVLOKHSA-N. The full InChI is InChI=1S/C9H15ClO2S/c1-8(2)5-4-6-9(3)7-13(10,11)12/h5,7H,4,6H2,1-3H3/b9-7+.
What are the key properties of (1E)-2,6-dimethylhepta-1,5-diene-1-sulfonyl chloride?
(1E)-2,6-dimethylhepta-1,5-diene-1-sulfonyl chloride has a molecular weight of 222.74 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2,6-dimethylhepta-1,5-diene-1-sulfonyl chloride is sourced from PubChem (CID 87158960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).