1-chlorohex-5-enylsulfonylbenzene

C12H15ClO2S — CID 14785129

IUPAC1-chlorohex-5-enylsulfonylbenzene
SMILESC=CCCCC(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15ClO2S/c1-2-3-5-10-12(13)16(14,15)11-8-6-4-7-9-11/h2,4,6-9,12H,1,3,5,10H2
InChIKeyQHUBFBSTDLTEEY-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.38
Rot. Bonds6

About 1-chlorohex-5-enylsulfonylbenzene

1-chlorohex-5-enylsulfonylbenzene (PubChem CID 14785129) has the molecular formula C12H15ClO2S and a molecular weight of 258.77 g/mol. Its IUPAC name is 1-chlorohex-5-enylsulfonylbenzene.

Molecular Properties

Compound Name1-chlorohex-5-enylsulfonylbenzene
PubChem CID14785129
Molecular FormulaC12H15ClO2S
Molecular Weight258.77 g/mol
Exact Mass258.05
IUPAC Name1-chlorohex-5-enylsulfonylbenzene
SMILESC=CCCCC(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15ClO2S/c1-2-3-5-10-12(13)16(14,15)11-8-6-4-7-9-11/h2,4,6-9,12H,1,3,5,10H2
InChIKeyQHUBFBSTDLTEEY-UHFFFAOYSA-N
XLogP3.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chlorobut-3-enylsulfonylbenzene
CID 13411540
2-(benzenesulfonyl)hept-6-enenitrile
CID 10243798
1-(benzenesulfonyl)hept-6-enylgermane
CID 175532573
2-(benzenesulfonyl)hex-5-enenitrile
CID 10263483
1,5-dichloropentan-3-ylsulfonylbenzene
CID 88988664
2-[3-(benzenesulfonyl)octa-1,7-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102584680
N-(1-chlorohex-5-en-2-yl)benzenesulfonamide
CID 71390492
sodium;benzenesulfonic acid;dodec-1-ene
CID 87233475
1-(benzenesulfonyl)hept-6-en-3-ol
CID 164677064
1-bromohex-5-enylbenzene
CID 13296849
but-3-enylimino-oxo-diphenyl-lambda6-sulfane
CID 3841078
tert-butyl N-[1-(benzenesulfonyl)undec-10-enyl]carbamate
CID 102400751

Frequently Asked Questions

What is the IUPAC name of 1-chlorohex-5-enylsulfonylbenzene?
The IUPAC name of 1-chlorohex-5-enylsulfonylbenzene (CID 14785129) is 1-chlorohex-5-enylsulfonylbenzene.
What is the SMILES notation for 1-chlorohex-5-enylsulfonylbenzene?
The canonical SMILES for 1-chlorohex-5-enylsulfonylbenzene is C=CCCCC(Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-chlorohex-5-enylsulfonylbenzene?
The InChIKey is QHUBFBSTDLTEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2S/c1-2-3-5-10-12(13)16(14,15)11-8-6-4-7-9-11/h2,4,6-9,12H,1,3,5,10H2.
What are the key properties of 1-chlorohex-5-enylsulfonylbenzene?
1-chlorohex-5-enylsulfonylbenzene has a molecular weight of 258.77 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorohex-5-enylsulfonylbenzene is sourced from PubChem (CID 14785129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).