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

C11H13ClO3S — CID 82915922

IUPAC4-[(E)-but-2-enoxy]-2-methylbenzenesulfonyl chloride
SMILESC/C=C/COc1ccc(S(=O)(=O)Cl)c(C)c1
InChIInChI=1S/C11H13ClO3S/c1-3-4-7-15-10-5-6-11(9(2)8-10)16(12,13)14/h3-6,8H,7H2,1-2H3/b4-3+
InChIKeySYLVRGXDGNZFPY-ONEGZZNKSA-N
MW260.74 g/mol
LogP2.88
Rot. Bonds4

About 4-[(E)-but-2-enoxy]-2-methylbenzenesulfonyl chloride

4-[(E)-but-2-enoxy]-2-methylbenzenesulfonyl chloride (PubChem CID 82915922) has the molecular formula C11H13ClO3S and a molecular weight of 260.74 g/mol. Its IUPAC name is 4-[(E)-but-2-enoxy]-2-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-[(E)-but-2-enoxy]-2-methylbenzenesulfonyl chloride
PubChem CID82915922
Molecular FormulaC11H13ClO3S
Molecular Weight260.74 g/mol
Exact Mass260.03
IUPAC Name4-[(E)-but-2-enoxy]-2-methylbenzenesulfonyl chloride
SMILESC/C=C/COc1ccc(S(=O)(=O)Cl)c(C)c1
InChIInChI=1S/C11H13ClO3S/c1-3-4-7-15-10-5-6-11(9(2)8-10)16(12,13)14/h3-6,8H,7H2,1-2H3/b4-3+
InChIKeySYLVRGXDGNZFPY-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

4-[(E)-3-chloroprop-2-enoxy]-2-methylbenzenesulfonamide
CID 82914363
4-(3-fluoropropoxy)-2-methylbenzenesulfonyl chloride
CID 81106046
2-[(E)-but-2-enoxy]-5-methylbenzenesulfonyl chloride
CID 82909624
2-methyl-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride
CID 64554785
2-methyl-4-(2-methylbutoxy)benzenesulfonyl chloride
CID 82911652
2-methyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride
CID 106722837
2-methyl-4-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride
CID 113326282
4-[(2-chlorophenyl)methoxy]-2-methylbenzenesulfonyl chloride
CID 60725527
4-[(5-chloro-2-fluorophenyl)methoxy]-2-methylbenzenesulfonyl chloride
CID 103046517
4-(4-chloro-3,5-dimethylphenoxy)-2-methylbenzenesulfonyl chloride
CID 43436519
4-[(E)-but-2-enoxy]-2,5-dichlorobenzenesulfonyl chloride
CID 82910234
2-methyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzenesulfonyl chloride
CID 82917403

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-2-enoxy]-2-methylbenzenesulfonyl chloride?
The IUPAC name of 4-[(E)-but-2-enoxy]-2-methylbenzenesulfonyl chloride (CID 82915922) is 4-[(E)-but-2-enoxy]-2-methylbenzenesulfonyl chloride.
What is the SMILES notation for 4-[(E)-but-2-enoxy]-2-methylbenzenesulfonyl chloride?
The canonical SMILES for 4-[(E)-but-2-enoxy]-2-methylbenzenesulfonyl chloride is C/C=C/COc1ccc(S(=O)(=O)Cl)c(C)c1.
What is the InChIKey of 4-[(E)-but-2-enoxy]-2-methylbenzenesulfonyl chloride?
The InChIKey is SYLVRGXDGNZFPY-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H13ClO3S/c1-3-4-7-15-10-5-6-11(9(2)8-10)16(12,13)14/h3-6,8H,7H2,1-2H3/b4-3+.
What are the key properties of 4-[(E)-but-2-enoxy]-2-methylbenzenesulfonyl chloride?
4-[(E)-but-2-enoxy]-2-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 4-[(E)-but-2-enoxy]-2-methylbenzenesulfonyl chloride is sourced from PubChem (CID 82915922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).