1-(4-chlorobut-2-enoxy)-4-methylsulfonylbenzene

C11H13ClO3S — CID 77051830

IUPAC1-(4-chlorobut-2-enoxy)-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(OCC=CCCl)cc1
InChIInChI=1S/C11H13ClO3S/c1-16(13,14)11-6-4-10(5-7-11)15-9-3-2-8-12/h2-7H,8-9H2,1H3
InChIKeyZTQQSBIDGZTRDO-UHFFFAOYSA-N
MW260.74 g/mol
LogP2.26
Rot. Bonds5

About 1-(4-chlorobut-2-enoxy)-4-methylsulfonylbenzene

1-(4-chlorobut-2-enoxy)-4-methylsulfonylbenzene (PubChem CID 77051830) has the molecular formula C11H13ClO3S and a molecular weight of 260.74 g/mol. Its IUPAC name is 1-(4-chlorobut-2-enoxy)-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(4-chlorobut-2-enoxy)-4-methylsulfonylbenzene
PubChem CID77051830
Molecular FormulaC11H13ClO3S
Molecular Weight260.74 g/mol
Exact Mass260.03
IUPAC Name1-(4-chlorobut-2-enoxy)-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(OCC=CCCl)cc1
InChIInChI=1S/C11H13ClO3S/c1-16(13,14)11-6-4-10(5-7-11)15-9-3-2-8-12/h2-7H,8-9H2,1H3
InChIKeyZTQQSBIDGZTRDO-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloropentoxy)-4-methylsulfonylbenzene
CID 43806955
2,5-bis(4-chlorobut-2-enoxy)cyclohepta-2,4,6-trien-1-one
CID 71371427
N-[4-(4-chlorobut-2-enoxy)phenyl]acetamide
CID 77051372
4-[(E)-3-chloroprop-2-enoxy]benzenesulfonamide
CID 81435717
sodium 4-but-2-enoxybenzenesulfonate
CID 141464024
6-(4-methylsulfonylphenoxy)hexan-1-ol
CID 107705402
dichloromethane;1-methyl-4-methylsulfonylbenzene
CID 175095378
1-chloro-3-[2-(4-methylsulfonylphenoxy)ethoxy]benzene
CID 51191187
1,3-dimethyl-5-[(4-methylsulfonylphenoxy)methyl]benzene
CID 23017924
N-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide
CID 56800043
N-[2-(4-methylsulfonylphenoxy)ethyl]propan-1-amine
CID 43807211
N-ethyl-3-(4-methylsulfonylphenoxy)propan-1-amine
CID 43807218

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-2-enoxy)-4-methylsulfonylbenzene?
The IUPAC name of 1-(4-chlorobut-2-enoxy)-4-methylsulfonylbenzene (CID 77051830) is 1-(4-chlorobut-2-enoxy)-4-methylsulfonylbenzene.
What is the SMILES notation for 1-(4-chlorobut-2-enoxy)-4-methylsulfonylbenzene?
The canonical SMILES for 1-(4-chlorobut-2-enoxy)-4-methylsulfonylbenzene is CS(=O)(=O)c1ccc(OCC=CCCl)cc1.
What is the InChIKey of 1-(4-chlorobut-2-enoxy)-4-methylsulfonylbenzene?
The InChIKey is ZTQQSBIDGZTRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3S/c1-16(13,14)11-6-4-10(5-7-11)15-9-3-2-8-12/h2-7H,8-9H2,1H3.
What are the key properties of 1-(4-chlorobut-2-enoxy)-4-methylsulfonylbenzene?
1-(4-chlorobut-2-enoxy)-4-methylsulfonylbenzene has a molecular weight of 260.74 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-2-enoxy)-4-methylsulfonylbenzene is sourced from PubChem (CID 77051830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).