2,5-dimethyl-4-pent-4-enoxybenzenesulfonyl chloride

C13H17ClO3S — CID 82910218

IUPAC2,5-dimethyl-4-pent-4-enoxybenzenesulfonyl chloride
SMILESC=CCCCOc1cc(C)c(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C13H17ClO3S/c1-4-5-6-7-17-12-8-11(3)13(9-10(12)2)18(14,15)16/h4,8-9H,1,5-7H2,2-3H3
InChIKeyZJCOIFFDENRMQI-UHFFFAOYSA-N
MW288.80 g/mol
LogP3.58
Rot. Bonds6

About 2,5-dimethyl-4-pent-4-enoxybenzenesulfonyl chloride

2,5-dimethyl-4-pent-4-enoxybenzenesulfonyl chloride (PubChem CID 82910218) has the molecular formula C13H17ClO3S and a molecular weight of 288.80 g/mol. Its IUPAC name is 2,5-dimethyl-4-pent-4-enoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name2,5-dimethyl-4-pent-4-enoxybenzenesulfonyl chloride
PubChem CID82910218
Molecular FormulaC13H17ClO3S
Molecular Weight288.80 g/mol
Exact Mass288.06
IUPAC Name2,5-dimethyl-4-pent-4-enoxybenzenesulfonyl chloride
SMILESC=CCCCOc1cc(C)c(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C13H17ClO3S/c1-4-5-6-7-17-12-8-11(3)13(9-10(12)2)18(14,15)16/h4,8-9H,1,5-7H2,2-3H3
InChIKeyZJCOIFFDENRMQI-UHFFFAOYSA-N
XLogP3.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 53.58
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

2,5-dimethyl-4-pentoxybenzenesulfonyl chloride
CID 43134383
4-(3-methoxypropoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 60925970
2,5-dimethyl-4-propoxybenzenesulfonyl chloride
CID 43134395
2,5-dimethyl-4-octoxybenzenesulfonyl chloride
CID 43134384
4-heptoxy-2,5-dimethylbenzenesulfonyl chloride
CID 43247011
4-(2-methoxyethoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 43134390
4-(3,3-dimethylbutoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 61481541
4-but-3-enoxy-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82910786
4-but-3-ynoxy-2,5-dimethylbenzenesulfonyl chloride
CID 82910392
2,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride
CID 106451024
2-hept-6-enoxy-5-methylbenzenesulfonyl chloride
CID 107006365
5-fluoro-2-pent-4-enoxybenzenesulfonyl chloride
CID 82910510

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-pent-4-enoxybenzenesulfonyl chloride?
The IUPAC name of 2,5-dimethyl-4-pent-4-enoxybenzenesulfonyl chloride (CID 82910218) is 2,5-dimethyl-4-pent-4-enoxybenzenesulfonyl chloride.
What is the SMILES notation for 2,5-dimethyl-4-pent-4-enoxybenzenesulfonyl chloride?
The canonical SMILES for 2,5-dimethyl-4-pent-4-enoxybenzenesulfonyl chloride is C=CCCCOc1cc(C)c(S(=O)(=O)Cl)cc1C.
What is the InChIKey of 2,5-dimethyl-4-pent-4-enoxybenzenesulfonyl chloride?
The InChIKey is ZJCOIFFDENRMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3S/c1-4-5-6-7-17-12-8-11(3)13(9-10(12)2)18(14,15)16/h4,8-9H,1,5-7H2,2-3H3.
What are the key properties of 2,5-dimethyl-4-pent-4-enoxybenzenesulfonyl chloride?
2,5-dimethyl-4-pent-4-enoxybenzenesulfonyl chloride has a molecular weight of 288.80 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-pent-4-enoxybenzenesulfonyl chloride is sourced from PubChem (CID 82910218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).