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

C9H15ClO2S — CID 87159142

IUPAC(1Z)-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-CLFYSBASSA-N
MW222.74 g/mol
LogP3.21
Rot. Bonds4

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

(1Z)-2,6-dimethylhepta-1,5-diene-1-sulfonyl chloride (PubChem CID 87159142) has the molecular formula C9H15ClO2S and a molecular weight of 222.74 g/mol. Its IUPAC name is (1Z)-2,6-dimethylhepta-1,5-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name(1Z)-2,6-dimethylhepta-1,5-diene-1-sulfonyl chloride
PubChem CID87159142
Molecular FormulaC9H15ClO2S
Molecular Weight222.74 g/mol
Exact Mass222.05
IUPAC Name(1Z)-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-CLFYSBASSA-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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Frequently Asked Questions

What is the IUPAC name of (1Z)-2,6-dimethylhepta-1,5-diene-1-sulfonyl chloride?
The IUPAC name of (1Z)-2,6-dimethylhepta-1,5-diene-1-sulfonyl chloride (CID 87159142) is (1Z)-2,6-dimethylhepta-1,5-diene-1-sulfonyl chloride.
What is the SMILES notation for (1Z)-2,6-dimethylhepta-1,5-diene-1-sulfonyl chloride?
The canonical SMILES for (1Z)-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 (1Z)-2,6-dimethylhepta-1,5-diene-1-sulfonyl chloride?
The InChIKey is GIUKYSQIDKQONW-CLFYSBASSA-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 (1Z)-2,6-dimethylhepta-1,5-diene-1-sulfonyl chloride?
(1Z)-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 (1Z)-2,6-dimethylhepta-1,5-diene-1-sulfonyl chloride is sourced from PubChem (CID 87159142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).