1-chlorobut-3-enylsulfonylbenzene

C10H11ClO2S — CID 13411540

IUPAC1-chlorobut-3-enylsulfonylbenzene
SMILESC=CCC(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H11ClO2S/c1-2-6-10(11)14(12,13)9-7-4-3-5-8-9/h2-5,7-8,10H,1,6H2
InChIKeyPCYLOCRJSMJPLW-UHFFFAOYSA-N
MW230.72 g/mol
LogP2.60
Rot. Bonds4

About 1-chlorobut-3-enylsulfonylbenzene

1-chlorobut-3-enylsulfonylbenzene (PubChem CID 13411540) has the molecular formula C10H11ClO2S and a molecular weight of 230.72 g/mol. Its IUPAC name is 1-chlorobut-3-enylsulfonylbenzene.

Molecular Properties

Compound Name1-chlorobut-3-enylsulfonylbenzene
PubChem CID13411540
Molecular FormulaC10H11ClO2S
Molecular Weight230.72 g/mol
Exact Mass230.02
IUPAC Name1-chlorobut-3-enylsulfonylbenzene
SMILESC=CCC(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H11ClO2S/c1-2-6-10(11)14(12,13)9-7-4-3-5-8-9/h2-5,7-8,10H,1,6H2
InChIKeyPCYLOCRJSMJPLW-UHFFFAOYSA-N
XLogP2.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chlorohex-5-enylsulfonylbenzene
CID 14785129
4-(benzenesulfonyl)-2-methylhept-6-en-1-ol
CID 142673689
[(3R)-3-methylhex-5-enyl]sulfonylbenzene
CID 141118186
2-(benzenesulfonyl)-N-(1-phenylethyl)pent-4-en-1-amine
CID 10882062
benzenesulfonyl(phenyl)methanol
CID 174895803
(1R)-1-[dimethyl(phenyl)-λ4-sulfanyl]but-3-en-1-amine
CID 121264965
N-prop-2-enylbenzenesulfonohydrazide
CID 67638701
1,5-dichloropentan-3-ylsulfonylbenzene
CID 88988664
[1-[1-(benzenesulfonyl)-2-chloroethyl]sulfanyl-2-chloroethyl]sulfonylbenzene
CID 54271033
[chloro(methylsulfinyl)methyl]sulfonylbenzene
CID 89140865
1-(benzenesulfonyl)hept-6-enylgermane
CID 175532573
2-(benzenesulfonyl)hex-5-enenitrile
CID 10263483

Frequently Asked Questions

What is the IUPAC name of 1-chlorobut-3-enylsulfonylbenzene?
The IUPAC name of 1-chlorobut-3-enylsulfonylbenzene (CID 13411540) is 1-chlorobut-3-enylsulfonylbenzene.
What is the SMILES notation for 1-chlorobut-3-enylsulfonylbenzene?
The canonical SMILES for 1-chlorobut-3-enylsulfonylbenzene is C=CCC(Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-chlorobut-3-enylsulfonylbenzene?
The InChIKey is PCYLOCRJSMJPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2S/c1-2-6-10(11)14(12,13)9-7-4-3-5-8-9/h2-5,7-8,10H,1,6H2.
What are the key properties of 1-chlorobut-3-enylsulfonylbenzene?
1-chlorobut-3-enylsulfonylbenzene has a molecular weight of 230.72 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorobut-3-enylsulfonylbenzene is sourced from PubChem (CID 13411540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).