5-[1-(2-cyclohexylpropan-2-yl)cyclohexyl]oxysulfonyl-1-hydroxynaphthalene-2-diazonium

C25H33N2O4S+ — CID 19991338

IUPAC5-[1-(2-cyclohexylpropan-2-yl)cyclohexyl]oxysulfonyl-1-hydroxynaphthalene-2-diazonium
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/p+1
InChIKeyLSIVBFWFIDAUHJ-UHFFFAOYSA-O
MW457.62 g/mol
LogP7.04
Rot. Bonds5

About 5-[1-(2-cyclohexylpropan-2-yl)cyclohexyl]oxysulfonyl-1-hydroxynaphthalene-2-diazonium

5-[1-(2-cyclohexylpropan-2-yl)cyclohexyl]oxysulfonyl-1-hydroxynaphthalene-2-diazonium (PubChem CID 19991338) has the molecular formula C25H33N2O4S+ and a molecular weight of 457.62 g/mol. Its IUPAC name is 5-[1-(2-cyclohexylpropan-2-yl)cyclohexyl]oxysulfonyl-1-hydroxynaphthalene-2-diazonium.

Molecular Properties

Compound Name5-[1-(2-cyclohexylpropan-2-yl)cyclohexyl]oxysulfonyl-1-hydroxynaphthalene-2-diazonium
PubChem CID19991338
Molecular FormulaC25H33N2O4S+
Molecular Weight457.62 g/mol
Exact Mass457.22
IUPAC Name5-[1-(2-cyclohexylpropan-2-yl)cyclohexyl]oxysulfonyl-1-hydroxynaphthalene-2-diazonium
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/p+1
InChIKeyLSIVBFWFIDAUHJ-UHFFFAOYSA-O
XLogP7.04
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 57.04
H-Bond Donors ≤ 51
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-1-hydroxynaphthalene-2-diazonium?
The IUPAC name of 5-[1-(2-cyclohexylpropan-2-yl)cyclohexyl]oxysulfonyl-1-hydroxynaphthalene-2-diazonium (CID 19991338) is 5-[1-(2-cyclohexylpropan-2-yl)cyclohexyl]oxysulfonyl-1-hydroxynaphthalene-2-diazonium.
What is the SMILES notation for 5-[1-(2-cyclohexylpropan-2-yl)cyclohexyl]oxysulfonyl-1-hydroxynaphthalene-2-diazonium?
The canonical SMILES for 5-[1-(2-cyclohexylpropan-2-yl)cyclohexyl]oxysulfonyl-1-hydroxynaphthalene-2-diazonium 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-1-hydroxynaphthalene-2-diazonium?
The InChIKey is LSIVBFWFIDAUHJ-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 5-[1-(2-cyclohexylpropan-2-yl)cyclohexyl]oxysulfonyl-1-hydroxynaphthalene-2-diazonium?
5-[1-(2-cyclohexylpropan-2-yl)cyclohexyl]oxysulfonyl-1-hydroxynaphthalene-2-diazonium has a molecular weight of 457.62 g/mol, XLogP of 7.04, 5 rotatable bonds, 1 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-1-hydroxynaphthalene-2-diazonium is sourced from PubChem (CID 19991338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).