2-hydroxy-3-(4-methylphenyl)sulfonyl-1-phenyldecan-1-one

C23H30O4S — CID 91703614

IUPAC2-hydroxy-3-(4-methylphenyl)sulfonyl-1-phenyldecan-1-one
SMILESCCCCCCCC(C(O)C(=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H30O4S/c1-3-4-5-6-10-13-21(23(25)22(24)19-11-8-7-9-12-19)28(26,27)20-16-14-18(2)15-17-20/h7-9,11-12,14-17,21,23,25H,3-6,10,13H2,1-2H3
InChIKeyYBAKJXHPLONAHP-UHFFFAOYSA-N
MW402.56 g/mol
LogP4.74
Rot. Bonds11

About 2-hydroxy-3-(4-methylphenyl)sulfonyl-1-phenyldecan-1-one

2-hydroxy-3-(4-methylphenyl)sulfonyl-1-phenyldecan-1-one (PubChem CID 91703614) has the molecular formula C23H30O4S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-hydroxy-3-(4-methylphenyl)sulfonyl-1-phenyldecan-1-one.

Molecular Properties

Compound Name2-hydroxy-3-(4-methylphenyl)sulfonyl-1-phenyldecan-1-one
PubChem CID91703614
Molecular FormulaC23H30O4S
Molecular Weight402.56 g/mol
Exact Mass402.19
IUPAC Name2-hydroxy-3-(4-methylphenyl)sulfonyl-1-phenyldecan-1-one
SMILESCCCCCCCC(C(O)C(=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H30O4S/c1-3-4-5-6-10-13-21(23(25)22(24)19-11-8-7-9-12-19)28(26,27)20-16-14-18(2)15-17-20/h7-9,11-12,14-17,21,23,25H,3-6,10,13H2,1-2H3
InChIKeyYBAKJXHPLONAHP-UHFFFAOYSA-N
XLogP4.74
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(4-methylphenyl)sulfonyl-1-phenyldecan-1-one?
The IUPAC name of 2-hydroxy-3-(4-methylphenyl)sulfonyl-1-phenyldecan-1-one (CID 91703614) is 2-hydroxy-3-(4-methylphenyl)sulfonyl-1-phenyldecan-1-one.
What is the SMILES notation for 2-hydroxy-3-(4-methylphenyl)sulfonyl-1-phenyldecan-1-one?
The canonical SMILES for 2-hydroxy-3-(4-methylphenyl)sulfonyl-1-phenyldecan-1-one is CCCCCCCC(C(O)C(=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-hydroxy-3-(4-methylphenyl)sulfonyl-1-phenyldecan-1-one?
The InChIKey is YBAKJXHPLONAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4S/c1-3-4-5-6-10-13-21(23(25)22(24)19-11-8-7-9-12-19)28(26,27)20-16-14-18(2)15-17-20/h7-9,11-12,14-17,21,23,25H,3-6,10,13H2,1-2H3.
What are the key properties of 2-hydroxy-3-(4-methylphenyl)sulfonyl-1-phenyldecan-1-one?
2-hydroxy-3-(4-methylphenyl)sulfonyl-1-phenyldecan-1-one has a molecular weight of 402.56 g/mol, XLogP of 4.74, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(4-methylphenyl)sulfonyl-1-phenyldecan-1-one is sourced from PubChem (CID 91703614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).