2-hydroxy-1-[2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexyl]ethanone

C21H24N2O4S — CID 158887603

IUPAC2-hydroxy-1-[2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexyl]ethanone
SMILESO=C(CO)C1CCCCC1CS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C21H24N2O4S/c24-14-21(25)20-9-5-4-6-16(20)15-28(26,27)19-12-10-18(11-13-19)23-22-17-7-2-1-3-8-17/h1-3,7-8,10-13,16,20,24H,4-6,9,14-15H2/b23-22+
InChIKeyJDVCMXRZEPVDGY-GHVJWSGMSA-N
MW400.50 g/mol
LogP4.24
Rot. Bonds7

About 2-hydroxy-1-[2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexyl]ethanone

2-hydroxy-1-[2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexyl]ethanone (PubChem CID 158887603) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-hydroxy-1-[2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexyl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexyl]ethanone
PubChem CID158887603
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name2-hydroxy-1-[2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexyl]ethanone
SMILESO=C(CO)C1CCCCC1CS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C21H24N2O4S/c24-14-21(25)20-9-5-4-6-16(20)15-28(26,27)19-12-10-18(11-13-19)23-22-17-7-2-1-3-8-17/h1-3,7-8,10-13,16,20,24H,4-6,9,14-15H2/b23-22+
InChIKeyJDVCMXRZEPVDGY-GHVJWSGMSA-N
XLogP4.24
TPSA96.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexyl]ethanone?
The IUPAC name of 2-hydroxy-1-[2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexyl]ethanone (CID 158887603) is 2-hydroxy-1-[2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexyl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexyl]ethanone?
The canonical SMILES for 2-hydroxy-1-[2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexyl]ethanone is O=C(CO)C1CCCCC1CS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of 2-hydroxy-1-[2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexyl]ethanone?
The InChIKey is JDVCMXRZEPVDGY-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H24N2O4S/c24-14-21(25)20-9-5-4-6-16(20)15-28(26,27)19-12-10-18(11-13-19)23-22-17-7-2-1-3-8-17/h1-3,7-8,10-13,16,20,24H,4-6,9,14-15H2/b23-22+.
What are the key properties of 2-hydroxy-1-[2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexyl]ethanone?
2-hydroxy-1-[2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexyl]ethanone has a molecular weight of 400.50 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexyl]ethanone is sourced from PubChem (CID 158887603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).