dodecan-1-ol;2-(2-hydroxy-5-propan-2-ylphenyl)sulfonyl-4-propan-2-ylphenol

C30H48O5S — CID 67820924

IUPACdodecan-1-ol;2-(2-hydroxy-5-propan-2-ylphenyl)sulfonyl-4-propan-2-ylphenol
SMILESCC(C)c1ccc(O)c(S(=O)(=O)c2cc(C(C)C)ccc2O)c1.CCCCCCCCCCCCO
InChIInChI=1S/C18H22O4S.C12H26O/c1-11(2)13-5-7-15(19)17(9-13)23(21,22)18-10-14(12(3)4)6-8-16(18)20;1-2-3-4-5-6-7-8-9-10-11-12-13/h5-12,19-20H,1-4H3;13H,2-12H2,1H3
InChIKeyOHXUAFVCPDXXLU-UHFFFAOYSA-N
MW520.78 g/mol
LogP8.08
Rot. Bonds14

About dodecan-1-ol;2-(2-hydroxy-5-propan-2-ylphenyl)sulfonyl-4-propan-2-ylphenol

dodecan-1-ol;2-(2-hydroxy-5-propan-2-ylphenyl)sulfonyl-4-propan-2-ylphenol (PubChem CID 67820924) has the molecular formula C30H48O5S and a molecular weight of 520.78 g/mol. Its IUPAC name is dodecan-1-ol;2-(2-hydroxy-5-propan-2-ylphenyl)sulfonyl-4-propan-2-ylphenol.

Molecular Properties

Compound Namedodecan-1-ol;2-(2-hydroxy-5-propan-2-ylphenyl)sulfonyl-4-propan-2-ylphenol
PubChem CID67820924
Molecular FormulaC30H48O5S
Molecular Weight520.78 g/mol
Exact Mass520.32
IUPAC Namedodecan-1-ol;2-(2-hydroxy-5-propan-2-ylphenyl)sulfonyl-4-propan-2-ylphenol
SMILESCC(C)c1ccc(O)c(S(=O)(=O)c2cc(C(C)C)ccc2O)c1.CCCCCCCCCCCCO
InChIInChI=1S/C18H22O4S.C12H26O/c1-11(2)13-5-7-15(19)17(9-13)23(21,22)18-10-14(12(3)4)6-8-16(18)20;1-2-3-4-5-6-7-8-9-10-11-12-13/h5-12,19-20H,1-4H3;13H,2-12H2,1H3
InChIKeyOHXUAFVCPDXXLU-UHFFFAOYSA-N
XLogP8.08
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.78
LogP ≤ 58.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-5-propan-2-ylbenzenesulfonamide
CID 142683434
pentadecyl 4-hydroxy-3-(2-hydroxy-5-pentadecoxycarbonylphenyl)sulfonylbenzoate
CID 22160920
decan-1-ol;5-methyl-2-propan-2-ylphenol
CID 158013264
sulfuric acid;tetradecan-1-ol
CID 87699970
hexan-1-ol;2-methylpropane
CID 159802705
2-hydroxy-5-octadecan-2-yloxybenzenesulfonic acid
CID 88705531
2,5-di(decan-2-yl)benzenesulfonic acid
CID 54370277
(4-propan-2-yl-2-sulfamoylphenyl)boronic acid
CID 68648266
naphthalene;octan-1-ol
CID 90016891
2-ethyl-5-propan-2-ylphenol
CID 45096246
octan-1-ol;sulfuric acid;zinc
CID 174737842
sulfuric acid;tetradecane;tetradecan-1-ol;hydrate
CID 174900097

Frequently Asked Questions

What is the IUPAC name of dodecan-1-ol;2-(2-hydroxy-5-propan-2-ylphenyl)sulfonyl-4-propan-2-ylphenol?
The IUPAC name of dodecan-1-ol;2-(2-hydroxy-5-propan-2-ylphenyl)sulfonyl-4-propan-2-ylphenol (CID 67820924) is dodecan-1-ol;2-(2-hydroxy-5-propan-2-ylphenyl)sulfonyl-4-propan-2-ylphenol.
What is the SMILES notation for dodecan-1-ol;2-(2-hydroxy-5-propan-2-ylphenyl)sulfonyl-4-propan-2-ylphenol?
The canonical SMILES for dodecan-1-ol;2-(2-hydroxy-5-propan-2-ylphenyl)sulfonyl-4-propan-2-ylphenol is CC(C)c1ccc(O)c(S(=O)(=O)c2cc(C(C)C)ccc2O)c1.CCCCCCCCCCCCO.
What is the InChIKey of dodecan-1-ol;2-(2-hydroxy-5-propan-2-ylphenyl)sulfonyl-4-propan-2-ylphenol?
The InChIKey is OHXUAFVCPDXXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4S.C12H26O/c1-11(2)13-5-7-15(19)17(9-13)23(21,22)18-10-14(12(3)4)6-8-16(18)20;1-2-3-4-5-6-7-8-9-10-11-12-13/h5-12,19-20H,1-4H3;13H,2-12H2,1H3.
What are the key properties of dodecan-1-ol;2-(2-hydroxy-5-propan-2-ylphenyl)sulfonyl-4-propan-2-ylphenol?
dodecan-1-ol;2-(2-hydroxy-5-propan-2-ylphenyl)sulfonyl-4-propan-2-ylphenol has a molecular weight of 520.78 g/mol, XLogP of 8.08, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-1-ol;2-(2-hydroxy-5-propan-2-ylphenyl)sulfonyl-4-propan-2-ylphenol is sourced from PubChem (CID 67820924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).