2-hept-6-enoxy-5-methylbenzenesulfonyl chloride

C14H19ClO3S — CID 107006365

IUPAC2-hept-6-enoxy-5-methylbenzenesulfonyl chloride
SMILESC=CCCCCCOc1ccc(C)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H19ClO3S/c1-3-4-5-6-7-10-18-13-9-8-12(2)11-14(13)19(15,16)17/h3,8-9,11H,1,4-7,10H2,2H3
InChIKeyWZSKGWXHNCHFGA-UHFFFAOYSA-N
MW302.82 g/mol
LogP4.05
Rot. Bonds8

About 2-hept-6-enoxy-5-methylbenzenesulfonyl chloride

2-hept-6-enoxy-5-methylbenzenesulfonyl chloride (PubChem CID 107006365) has the molecular formula C14H19ClO3S and a molecular weight of 302.82 g/mol. Its IUPAC name is 2-hept-6-enoxy-5-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-hept-6-enoxy-5-methylbenzenesulfonyl chloride
PubChem CID107006365
Molecular FormulaC14H19ClO3S
Molecular Weight302.82 g/mol
Exact Mass302.07
IUPAC Name2-hept-6-enoxy-5-methylbenzenesulfonyl chloride
SMILESC=CCCCCCOc1ccc(C)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H19ClO3S/c1-3-4-5-6-7-10-18-13-9-8-12(2)11-14(13)19(15,16)17/h3,8-9,11H,1,4-7,10H2,2H3
InChIKeyWZSKGWXHNCHFGA-UHFFFAOYSA-N
XLogP4.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.82
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-heptoxy-5-methylbenzenesulfonyl chloride
CID 43129113
5-fluoro-2-pent-4-enoxybenzenesulfonyl chloride
CID 82910510
2-hept-6-enoxy-5-methylbenzoic acid
CID 107005947
2,5-dimethyl-4-pent-4-enoxybenzenesulfonyl chloride
CID 82910218
2-(3-cyano-3-methylbutoxy)-5-methylbenzenesulfonyl chloride
CID 82909865
2-[(E)-but-2-enoxy]-5-methylbenzenesulfonyl chloride
CID 82909624
2,4-dimethyl-1-pent-4-enoxybenzene
CID 64763519
5-methyl-2-[2-(3-methylbutoxy)ethoxy]benzenesulfonyl chloride
CID 61483543
2-[(3,5-dimethylphenyl)methoxy]-5-methylbenzenesulfonyl chloride
CID 61028881
5-chloro-2-nonoxybenzenesulfonyl chloride
CID 63495663
2-hexoxy-5-methylbenzenesulfonamide
CID 43164499
1-methyl-4-tridec-12-enoxybenzene
CID 139447523

Frequently Asked Questions

What is the IUPAC name of 2-hept-6-enoxy-5-methylbenzenesulfonyl chloride?
The IUPAC name of 2-hept-6-enoxy-5-methylbenzenesulfonyl chloride (CID 107006365) is 2-hept-6-enoxy-5-methylbenzenesulfonyl chloride.
What is the SMILES notation for 2-hept-6-enoxy-5-methylbenzenesulfonyl chloride?
The canonical SMILES for 2-hept-6-enoxy-5-methylbenzenesulfonyl chloride is C=CCCCCCOc1ccc(C)cc1S(=O)(=O)Cl.
What is the InChIKey of 2-hept-6-enoxy-5-methylbenzenesulfonyl chloride?
The InChIKey is WZSKGWXHNCHFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3S/c1-3-4-5-6-7-10-18-13-9-8-12(2)11-14(13)19(15,16)17/h3,8-9,11H,1,4-7,10H2,2H3.
What are the key properties of 2-hept-6-enoxy-5-methylbenzenesulfonyl chloride?
2-hept-6-enoxy-5-methylbenzenesulfonyl chloride has a molecular weight of 302.82 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-6-enoxy-5-methylbenzenesulfonyl chloride is sourced from PubChem (CID 107006365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).