4-chlorobutan-1-ol;2-[4-(4-methylphenyl)sulfonylbutoxy]oxane

C20H33ClO5S — CID 22076167

IUPAC4-chlorobutan-1-ol;2-[4-(4-methylphenyl)sulfonylbutoxy]oxane
SMILESCc1ccc(S(=O)(=O)CCCCOC2CCCCO2)cc1.OCCCCCl
InChIInChI=1S/C16H24O4S.C4H9ClO/c1-14-7-9-15(10-8-14)21(17,18)13-5-4-12-20-16-6-2-3-11-19-16;5-3-1-2-4-6/h7-10,16H,2-6,11-13H2,1H3;6H,1-4H2
InChIKeyPVMXKTGGUYBFEI-UHFFFAOYSA-N
MW421.00 g/mol
LogP4.09
Rot. Bonds10

About 4-chlorobutan-1-ol;2-[4-(4-methylphenyl)sulfonylbutoxy]oxane

4-chlorobutan-1-ol;2-[4-(4-methylphenyl)sulfonylbutoxy]oxane (PubChem CID 22076167) has the molecular formula C20H33ClO5S and a molecular weight of 421.00 g/mol. Its IUPAC name is 4-chlorobutan-1-ol;2-[4-(4-methylphenyl)sulfonylbutoxy]oxane.

Molecular Properties

Compound Name4-chlorobutan-1-ol;2-[4-(4-methylphenyl)sulfonylbutoxy]oxane
PubChem CID22076167
Molecular FormulaC20H33ClO5S
Molecular Weight421.00 g/mol
Exact Mass420.17
IUPAC Name4-chlorobutan-1-ol;2-[4-(4-methylphenyl)sulfonylbutoxy]oxane
SMILESCc1ccc(S(=O)(=O)CCCCOC2CCCCO2)cc1.OCCCCCl
InChIInChI=1S/C16H24O4S.C4H9ClO/c1-14-7-9-15(10-8-14)21(17,18)13-5-4-12-20-16-6-2-3-11-19-16;5-3-1-2-4-6/h7-10,16H,2-6,11-13H2,1H3;6H,1-4H2
InChIKeyPVMXKTGGUYBFEI-UHFFFAOYSA-N
XLogP4.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.00
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chlorobutan-1-ol;2-[4-(4-methylphenyl)sulfonylbutoxy]oxane?
The IUPAC name of 4-chlorobutan-1-ol;2-[4-(4-methylphenyl)sulfonylbutoxy]oxane (CID 22076167) is 4-chlorobutan-1-ol;2-[4-(4-methylphenyl)sulfonylbutoxy]oxane.
What is the SMILES notation for 4-chlorobutan-1-ol;2-[4-(4-methylphenyl)sulfonylbutoxy]oxane?
The canonical SMILES for 4-chlorobutan-1-ol;2-[4-(4-methylphenyl)sulfonylbutoxy]oxane is Cc1ccc(S(=O)(=O)CCCCOC2CCCCO2)cc1.OCCCCCl.
What is the InChIKey of 4-chlorobutan-1-ol;2-[4-(4-methylphenyl)sulfonylbutoxy]oxane?
The InChIKey is PVMXKTGGUYBFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4S.C4H9ClO/c1-14-7-9-15(10-8-14)21(17,18)13-5-4-12-20-16-6-2-3-11-19-16;5-3-1-2-4-6/h7-10,16H,2-6,11-13H2,1H3;6H,1-4H2.
What are the key properties of 4-chlorobutan-1-ol;2-[4-(4-methylphenyl)sulfonylbutoxy]oxane?
4-chlorobutan-1-ol;2-[4-(4-methylphenyl)sulfonylbutoxy]oxane has a molecular weight of 421.00 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutan-1-ol;2-[4-(4-methylphenyl)sulfonylbutoxy]oxane is sourced from PubChem (CID 22076167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).