6-[4-(2,4-dichlorophenyl)phenyl]sulfonylhexan-1-ol

C18H20Cl2O3S — CID 157128874

IUPAC6-[4-(2,4-dichlorophenyl)phenyl]sulfonylhexan-1-ol
SMILESO=S(=O)(CCCCCCO)c1ccc(-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H20Cl2O3S/c19-15-7-10-17(18(20)13-15)14-5-8-16(9-6-14)24(22,23)12-4-2-1-3-11-21/h5-10,13,21H,1-4,11-12H2
InChIKeyYKQMZLLJDLBCAZ-UHFFFAOYSA-N
MW387.33 g/mol
LogP4.99
Rot. Bonds8

About 6-[4-(2,4-dichlorophenyl)phenyl]sulfonylhexan-1-ol

6-[4-(2,4-dichlorophenyl)phenyl]sulfonylhexan-1-ol (PubChem CID 157128874) has the molecular formula C18H20Cl2O3S and a molecular weight of 387.33 g/mol. Its IUPAC name is 6-[4-(2,4-dichlorophenyl)phenyl]sulfonylhexan-1-ol.

Molecular Properties

Compound Name6-[4-(2,4-dichlorophenyl)phenyl]sulfonylhexan-1-ol
PubChem CID157128874
Molecular FormulaC18H20Cl2O3S
Molecular Weight387.33 g/mol
Exact Mass386.05
IUPAC Name6-[4-(2,4-dichlorophenyl)phenyl]sulfonylhexan-1-ol
SMILESO=S(=O)(CCCCCCO)c1ccc(-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H20Cl2O3S/c19-15-7-10-17(18(20)13-15)14-5-8-16(9-6-14)24(22,23)12-4-2-1-3-11-21/h5-10,13,21H,1-4,11-12H2
InChIKeyYKQMZLLJDLBCAZ-UHFFFAOYSA-N
XLogP4.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.33
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(2,4-dichlorophenyl)phenyl]sulfonylhexan-1-ol;5-[4-(2,4-difluorophenyl)-3-methylphenyl]sulfonylpentan-1-ol;5-[4-(2,4-difluorophenyl)phenyl]sulfonylpentan-1-ol;5-[4-(4-methylphenyl)phenyl]sulfonylpentan-1-ol;6-[4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylhexan-1-ol
CID 160869225
1-chloro-4-[4-(4-chlorophenyl)sulfonylbutylsulfonyl]benzene
CID 5128073
2,4-dichloro-1-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzene
CID 153404172
5-(4-chlorophenyl)sulfonylpentan-1-amine
CID 22617016
2-fluoro-5-(6-hydroxyhexylsulfonyl)benzoic acid
CID 107704282
5-[4-(2,4-dichlorophenyl)phenyl]-5-nitrosopentan-1-ol
CID 90893874
3-(4-phenylphenyl)sulfonylpropan-1-ol
CID 11659134
5-(4-nitrophenyl)sulfonylpentan-1-ol
CID 54361734
1-chloro-4-(4-chlorobutylsulfonyl)benzene
CID 21272154
4-(2,4-dichlorophenyl)-N-[3-(2-hydroxyethyl)phenyl]benzenesulfonamide
CID 25094423
6-(3-nitrophenyl)sulfonylhexan-1-ol
CID 178017887
3-[4-[2-(3-chlorophenyl)pyrazol-3-yl]phenyl]sulfonylpropan-1-ol
CID 70299776

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,4-dichlorophenyl)phenyl]sulfonylhexan-1-ol?
The IUPAC name of 6-[4-(2,4-dichlorophenyl)phenyl]sulfonylhexan-1-ol (CID 157128874) is 6-[4-(2,4-dichlorophenyl)phenyl]sulfonylhexan-1-ol.
What is the SMILES notation for 6-[4-(2,4-dichlorophenyl)phenyl]sulfonylhexan-1-ol?
The canonical SMILES for 6-[4-(2,4-dichlorophenyl)phenyl]sulfonylhexan-1-ol is O=S(=O)(CCCCCCO)c1ccc(-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 6-[4-(2,4-dichlorophenyl)phenyl]sulfonylhexan-1-ol?
The InChIKey is YKQMZLLJDLBCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2O3S/c19-15-7-10-17(18(20)13-15)14-5-8-16(9-6-14)24(22,23)12-4-2-1-3-11-21/h5-10,13,21H,1-4,11-12H2.
What are the key properties of 6-[4-(2,4-dichlorophenyl)phenyl]sulfonylhexan-1-ol?
6-[4-(2,4-dichlorophenyl)phenyl]sulfonylhexan-1-ol has a molecular weight of 387.33 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,4-dichlorophenyl)phenyl]sulfonylhexan-1-ol is sourced from PubChem (CID 157128874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).