4-but-3-ynoxy-2,5-dimethylbenzenesulfonyl chloride

C12H13ClO3S — CID 82910392

IUPAC4-but-3-ynoxy-2,5-dimethylbenzenesulfonyl chloride
SMILESC#CCCOc1cc(C)c(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C12H13ClO3S/c1-4-5-6-16-11-7-10(3)12(8-9(11)2)17(13,14)15/h1,7-8H,5-6H2,2-3H3
InChIKeyGMHAODCZLQPPEZ-UHFFFAOYSA-N
MW272.75 g/mol
LogP2.63
Rot. Bonds4

About 4-but-3-ynoxy-2,5-dimethylbenzenesulfonyl chloride

4-but-3-ynoxy-2,5-dimethylbenzenesulfonyl chloride (PubChem CID 82910392) has the molecular formula C12H13ClO3S and a molecular weight of 272.75 g/mol. Its IUPAC name is 4-but-3-ynoxy-2,5-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-but-3-ynoxy-2,5-dimethylbenzenesulfonyl chloride
PubChem CID82910392
Molecular FormulaC12H13ClO3S
Molecular Weight272.75 g/mol
Exact Mass272.03
IUPAC Name4-but-3-ynoxy-2,5-dimethylbenzenesulfonyl chloride
SMILESC#CCCOc1cc(C)c(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C12H13ClO3S/c1-4-5-6-16-11-7-10(3)12(8-9(11)2)17(13,14)15/h1,7-8H,5-6H2,2-3H3
InChIKeyGMHAODCZLQPPEZ-UHFFFAOYSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-4-propoxybenzenesulfonyl chloride
CID 43134395
4-(2-methoxyethoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 43134390
2,5-dimethyl-4-pentoxybenzenesulfonyl chloride
CID 43134383
4-(3-methoxypropoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 60925970
4-(3,3-dimethylbutoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 61481541
4-heptoxy-2,5-dimethylbenzenesulfonyl chloride
CID 43247011
2,5-dimethyl-4-octoxybenzenesulfonyl chloride
CID 43134384
2,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride
CID 106451024
2,5-dimethyl-4-pent-4-enoxybenzenesulfonyl chloride
CID 82910218
methyl 2-(4-chlorosulfonyl-2,5-dimethylphenoxy)acetate
CID 99109854
2,5-dimethyl-4-(2-pyridin-2-ylethoxy)benzenesulfonyl chloride
CID 82912749
4-tert-butyl-1-but-3-ynoxy-2-methylbenzene
CID 55248880

Frequently Asked Questions

What is the IUPAC name of 4-but-3-ynoxy-2,5-dimethylbenzenesulfonyl chloride?
The IUPAC name of 4-but-3-ynoxy-2,5-dimethylbenzenesulfonyl chloride (CID 82910392) is 4-but-3-ynoxy-2,5-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 4-but-3-ynoxy-2,5-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 4-but-3-ynoxy-2,5-dimethylbenzenesulfonyl chloride is C#CCCOc1cc(C)c(S(=O)(=O)Cl)cc1C.
What is the InChIKey of 4-but-3-ynoxy-2,5-dimethylbenzenesulfonyl chloride?
The InChIKey is GMHAODCZLQPPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3S/c1-4-5-6-16-11-7-10(3)12(8-9(11)2)17(13,14)15/h1,7-8H,5-6H2,2-3H3.
What are the key properties of 4-but-3-ynoxy-2,5-dimethylbenzenesulfonyl chloride?
4-but-3-ynoxy-2,5-dimethylbenzenesulfonyl chloride has a molecular weight of 272.75 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-ynoxy-2,5-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 82910392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).