2-(6-chlorohexylsulfonyl)-1,4-difluorobenzene

C12H15ClF2O2S — CID 62227813

IUPAC2-(6-chlorohexylsulfonyl)-1,4-difluorobenzene
SMILESO=S(=O)(CCCCCCCl)c1cc(F)ccc1F
InChIInChI=1S/C12H15ClF2O2S/c13-7-3-1-2-4-8-18(16,17)12-9-10(14)5-6-11(12)15/h5-6,9H,1-4,7-8H2
InChIKeyXNXMMFKIXBDRDE-UHFFFAOYSA-N
MW296.77 g/mol
LogP3.54
Rot. Bonds7

About 2-(6-chlorohexylsulfonyl)-1,4-difluorobenzene

2-(6-chlorohexylsulfonyl)-1,4-difluorobenzene (PubChem CID 62227813) has the molecular formula C12H15ClF2O2S and a molecular weight of 296.77 g/mol. Its IUPAC name is 2-(6-chlorohexylsulfonyl)-1,4-difluorobenzene.

Molecular Properties

Compound Name2-(6-chlorohexylsulfonyl)-1,4-difluorobenzene
PubChem CID62227813
Molecular FormulaC12H15ClF2O2S
Molecular Weight296.77 g/mol
Exact Mass296.04
IUPAC Name2-(6-chlorohexylsulfonyl)-1,4-difluorobenzene
SMILESO=S(=O)(CCCCCCCl)c1cc(F)ccc1F
InChIInChI=1S/C12H15ClF2O2S/c13-7-3-1-2-4-8-18(16,17)12-9-10(14)5-6-11(12)15/h5-6,9H,1-4,7-8H2
InChIKeyXNXMMFKIXBDRDE-UHFFFAOYSA-N
XLogP3.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.77
LogP ≤ 53.54
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'}

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Related Compounds

4-(2,5-difluorophenyl)sulfonylbutan-1-amine
CID 64697007
1-(2-chloroethylsulfonyl)-2,4-difluorobenzene
CID 43345431
3-(2,5-difluorophenyl)sulfonylpropanoic acid
CID 16774065
1-(4-bromobutylsulfonyl)-2,4-difluorobenzene
CID 43167546
4-chloro-N-(2,4-difluorophenyl)butane-1-sulfonamide
CID 116815122
1-chloro-4-(4-chlorobutylsulfonyl)benzene
CID 21272154
5-(2,5-difluorophenyl)sulfonyl-N-propylpentan-2-amine
CID 64673944
N-(3-aminopropyl)-3-(2,5-difluorophenyl)sulfonyl-N-methylpropanamide
CID 64697008
5-fluoro-2-octylsulfonylaniline
CID 81185523
2-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,4-difluorobenzene
CID 64757512
4-chloro-N-[1-(2,4-difluorophenyl)ethyl]butane-1-sulfonamide
CID 116815561
N-[3-(2-chloroethoxy)propyl]-2,5-difluorobenzenesulfonamide
CID 106305837

Frequently Asked Questions

What is the IUPAC name of 2-(6-chlorohexylsulfonyl)-1,4-difluorobenzene?
The IUPAC name of 2-(6-chlorohexylsulfonyl)-1,4-difluorobenzene (CID 62227813) is 2-(6-chlorohexylsulfonyl)-1,4-difluorobenzene.
What is the SMILES notation for 2-(6-chlorohexylsulfonyl)-1,4-difluorobenzene?
The canonical SMILES for 2-(6-chlorohexylsulfonyl)-1,4-difluorobenzene is O=S(=O)(CCCCCCCl)c1cc(F)ccc1F.
What is the InChIKey of 2-(6-chlorohexylsulfonyl)-1,4-difluorobenzene?
The InChIKey is XNXMMFKIXBDRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF2O2S/c13-7-3-1-2-4-8-18(16,17)12-9-10(14)5-6-11(12)15/h5-6,9H,1-4,7-8H2.
What are the key properties of 2-(6-chlorohexylsulfonyl)-1,4-difluorobenzene?
2-(6-chlorohexylsulfonyl)-1,4-difluorobenzene has a molecular weight of 296.77 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chlorohexylsulfonyl)-1,4-difluorobenzene is sourced from PubChem (CID 62227813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).