2-[(E)-but-2-enoxy]-5-methylbenzenesulfonyl chloride

C11H13ClO3S — CID 82909624

IUPAC2-[(E)-but-2-enoxy]-5-methylbenzenesulfonyl chloride
SMILESC/C=C/COc1ccc(C)cc1S(=O)(=O)Cl
InChIInChI=1S/C11H13ClO3S/c1-3-4-7-15-10-6-5-9(2)8-11(10)16(12,13)14/h3-6,8H,7H2,1-2H3/b4-3+
InChIKeyXICIXNLQNVZEGW-ONEGZZNKSA-N
MW260.74 g/mol
LogP2.88
Rot. Bonds4

About 2-[(E)-but-2-enoxy]-5-methylbenzenesulfonyl chloride

2-[(E)-but-2-enoxy]-5-methylbenzenesulfonyl chloride (PubChem CID 82909624) has the molecular formula C11H13ClO3S and a molecular weight of 260.74 g/mol. Its IUPAC name is 2-[(E)-but-2-enoxy]-5-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-[(E)-but-2-enoxy]-5-methylbenzenesulfonyl chloride
PubChem CID82909624
Molecular FormulaC11H13ClO3S
Molecular Weight260.74 g/mol
Exact Mass260.03
IUPAC Name2-[(E)-but-2-enoxy]-5-methylbenzenesulfonyl chloride
SMILESC/C=C/COc1ccc(C)cc1S(=O)(=O)Cl
InChIInChI=1S/C11H13ClO3S/c1-3-4-7-15-10-6-5-9(2)8-11(10)16(12,13)14/h3-6,8H,7H2,1-2H3/b4-3+
InChIKeyXICIXNLQNVZEGW-ONEGZZNKSA-N
XLogP2.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dimethylphenyl)methoxy]-5-methylbenzenesulfonyl chloride
CID 61028881
4-[(E)-but-2-enoxy]-2,5-dichlorobenzenesulfonyl chloride
CID 82910234
4-[(E)-but-2-enoxy]-2-methylbenzenesulfonyl chloride
CID 82915922
2-heptoxy-5-methylbenzenesulfonyl chloride
CID 43129113
5-methyl-2-(2-methylbutoxy)benzenesulfonyl chloride
CID 78986414
5-methyl-2-[2-(3-methylbutoxy)ethoxy]benzenesulfonyl chloride
CID 61483543
2-hept-6-enoxy-5-methylbenzenesulfonyl chloride
CID 107006365
2-[2-(dimethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride
CID 82910026
8-[(E)-but-2-enoxy]-2-chloroquinoline-5-sulfonyl chloride
CID 83224887
methyl 2-[(E)-but-2-enoxy]-5-methylbenzoate
CID 59878705
2-(3-cyano-3-methylbutoxy)-5-methylbenzenesulfonyl chloride
CID 82909865
(2-chlorosulfonyl-4-methylphenyl) acetate
CID 55279906

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enoxy]-5-methylbenzenesulfonyl chloride?
The IUPAC name of 2-[(E)-but-2-enoxy]-5-methylbenzenesulfonyl chloride (CID 82909624) is 2-[(E)-but-2-enoxy]-5-methylbenzenesulfonyl chloride.
What is the SMILES notation for 2-[(E)-but-2-enoxy]-5-methylbenzenesulfonyl chloride?
The canonical SMILES for 2-[(E)-but-2-enoxy]-5-methylbenzenesulfonyl chloride is C/C=C/COc1ccc(C)cc1S(=O)(=O)Cl.
What is the InChIKey of 2-[(E)-but-2-enoxy]-5-methylbenzenesulfonyl chloride?
The InChIKey is XICIXNLQNVZEGW-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H13ClO3S/c1-3-4-7-15-10-6-5-9(2)8-11(10)16(12,13)14/h3-6,8H,7H2,1-2H3/b4-3+.
What are the key properties of 2-[(E)-but-2-enoxy]-5-methylbenzenesulfonyl chloride?
2-[(E)-but-2-enoxy]-5-methylbenzenesulfonyl chloride has a molecular weight of 260.74 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enoxy]-5-methylbenzenesulfonyl chloride is sourced from PubChem (CID 82909624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).