5-[1-(2-cyclohexylpropan-2-yl)cyclohexyl]oxysulfonyl-2-diazonionaphthalen-1-olate

C25H32N2O4S — CID 19991337

IUPAC5-[1-(2-cyclohexylpropan-2-yl)cyclohexyl]oxysulfonyl-2-diazonionaphthalen-1-olate
SMILESCC(C)(C1CCCCC1)C1(OS(=O)(=O)c2cccc3c([O-])c([N+]#N)ccc23)CCCCC1
InChIInChI=1S/C25H32N2O4S/c1-24(2,18-10-5-3-6-11-18)25(16-7-4-8-17-25)31-32(29,30)22-13-9-12-20-19(22)14-15-21(27-26)23(20)28/h9,12-15,18H,3-8,10-11,16-17H2,1-2H3
InChIKeyLSIVBFWFIDAUHJ-UHFFFAOYSA-N
MW456.61 g/mol
LogP6.41
Rot. Bonds5

About 5-[1-(2-cyclohexylpropan-2-yl)cyclohexyl]oxysulfonyl-2-diazonionaphthalen-1-olate

5-[1-(2-cyclohexylpropan-2-yl)cyclohexyl]oxysulfonyl-2-diazonionaphthalen-1-olate (PubChem CID 19991337) has the molecular formula C25H32N2O4S and a molecular weight of 456.61 g/mol. Its IUPAC name is 5-[1-(2-cyclohexylpropan-2-yl)cyclohexyl]oxysulfonyl-2-diazonionaphthalen-1-olate.

Molecular Properties

Compound Name5-[1-(2-cyclohexylpropan-2-yl)cyclohexyl]oxysulfonyl-2-diazonionaphthalen-1-olate
PubChem CID19991337
Molecular FormulaC25H32N2O4S
Molecular Weight456.61 g/mol
Exact Mass456.21
IUPAC Name5-[1-(2-cyclohexylpropan-2-yl)cyclohexyl]oxysulfonyl-2-diazonionaphthalen-1-olate
SMILESCC(C)(C1CCCCC1)C1(OS(=O)(=O)c2cccc3c([O-])c([N+]#N)ccc23)CCCCC1
InChIInChI=1S/C25H32N2O4S/c1-24(2,18-10-5-3-6-11-18)25(16-7-4-8-17-25)31-32(29,30)22-13-9-12-20-19(22)14-15-21(27-26)23(20)28/h9,12-15,18H,3-8,10-11,16-17H2,1-2H3
InChIKeyLSIVBFWFIDAUHJ-UHFFFAOYSA-N
XLogP6.41
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-cyclohexylpropan-2-yl)cyclohexyl]oxysulfonyl-2-diazonionaphthalen-1-olate?
The IUPAC name of 5-[1-(2-cyclohexylpropan-2-yl)cyclohexyl]oxysulfonyl-2-diazonionaphthalen-1-olate (CID 19991337) is 5-[1-(2-cyclohexylpropan-2-yl)cyclohexyl]oxysulfonyl-2-diazonionaphthalen-1-olate.
What is the SMILES notation for 5-[1-(2-cyclohexylpropan-2-yl)cyclohexyl]oxysulfonyl-2-diazonionaphthalen-1-olate?
The canonical SMILES for 5-[1-(2-cyclohexylpropan-2-yl)cyclohexyl]oxysulfonyl-2-diazonionaphthalen-1-olate is CC(C)(C1CCCCC1)C1(OS(=O)(=O)c2cccc3c([O-])c([N+]#N)ccc23)CCCCC1.
What is the InChIKey of 5-[1-(2-cyclohexylpropan-2-yl)cyclohexyl]oxysulfonyl-2-diazonionaphthalen-1-olate?
The InChIKey is LSIVBFWFIDAUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4S/c1-24(2,18-10-5-3-6-11-18)25(16-7-4-8-17-25)31-32(29,30)22-13-9-12-20-19(22)14-15-21(27-26)23(20)28/h9,12-15,18H,3-8,10-11,16-17H2,1-2H3.
What are the key properties of 5-[1-(2-cyclohexylpropan-2-yl)cyclohexyl]oxysulfonyl-2-diazonionaphthalen-1-olate?
5-[1-(2-cyclohexylpropan-2-yl)cyclohexyl]oxysulfonyl-2-diazonionaphthalen-1-olate has a molecular weight of 456.61 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-cyclohexylpropan-2-yl)cyclohexyl]oxysulfonyl-2-diazonionaphthalen-1-olate is sourced from PubChem (CID 19991337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).