[4-(1-phenylcyclopentyl)phenyl] 6-diazo-5-oxonaphthalene-1-sulfonate

C27H22N2O4S — CID 173098310

IUPAC[4-(1-phenylcyclopentyl)phenyl] 6-diazo-5-oxonaphthalene-1-sulfonate
SMILES[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)Oc2ccc(C3(c4ccccc4)CCCC3)cc2)C1=O
InChIInChI=1S/C27H22N2O4S/c28-29-24-16-15-22-23(26(24)30)9-6-10-25(22)34(31,32)33-21-13-11-20(12-14-21)27(17-4-5-18-27)19-7-2-1-3-8-19/h1-3,6-16H,4-5,17-18H2
InChIKeyASXSFJTYMOGOOI-UHFFFAOYSA-N
MW470.55 g/mol
LogP5.19
Rot. Bonds5

About [4-(1-phenylcyclopentyl)phenyl] 6-diazo-5-oxonaphthalene-1-sulfonate

[4-(1-phenylcyclopentyl)phenyl] 6-diazo-5-oxonaphthalene-1-sulfonate (PubChem CID 173098310) has the molecular formula C27H22N2O4S and a molecular weight of 470.55 g/mol. Its IUPAC name is [4-(1-phenylcyclopentyl)phenyl] 6-diazo-5-oxonaphthalene-1-sulfonate.

Molecular Properties

Compound Name[4-(1-phenylcyclopentyl)phenyl] 6-diazo-5-oxonaphthalene-1-sulfonate
PubChem CID173098310
Molecular FormulaC27H22N2O4S
Molecular Weight470.55 g/mol
Exact Mass470.13
IUPAC Name[4-(1-phenylcyclopentyl)phenyl] 6-diazo-5-oxonaphthalene-1-sulfonate
SMILES[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)Oc2ccc(C3(c4ccccc4)CCCC3)cc2)C1=O
InChIInChI=1S/C27H22N2O4S/c28-29-24-16-15-22-23(26(24)30)9-6-10-25(22)34(31,32)33-21-13-11-20(12-14-21)27(17-4-5-18-27)19-7-2-1-3-8-19/h1-3,6-16H,4-5,17-18H2
InChIKeyASXSFJTYMOGOOI-UHFFFAOYSA-N
XLogP5.19
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1-phenylcyclopentyl)phenyl] 6-diazo-5-oxonaphthalene-1-sulfonate?
The IUPAC name of [4-(1-phenylcyclopentyl)phenyl] 6-diazo-5-oxonaphthalene-1-sulfonate (CID 173098310) is [4-(1-phenylcyclopentyl)phenyl] 6-diazo-5-oxonaphthalene-1-sulfonate.
What is the SMILES notation for [4-(1-phenylcyclopentyl)phenyl] 6-diazo-5-oxonaphthalene-1-sulfonate?
The canonical SMILES for [4-(1-phenylcyclopentyl)phenyl] 6-diazo-5-oxonaphthalene-1-sulfonate is [N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)Oc2ccc(C3(c4ccccc4)CCCC3)cc2)C1=O.
What is the InChIKey of [4-(1-phenylcyclopentyl)phenyl] 6-diazo-5-oxonaphthalene-1-sulfonate?
The InChIKey is ASXSFJTYMOGOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4S/c28-29-24-16-15-22-23(26(24)30)9-6-10-25(22)34(31,32)33-21-13-11-20(12-14-21)27(17-4-5-18-27)19-7-2-1-3-8-19/h1-3,6-16H,4-5,17-18H2.
What are the key properties of [4-(1-phenylcyclopentyl)phenyl] 6-diazo-5-oxonaphthalene-1-sulfonate?
[4-(1-phenylcyclopentyl)phenyl] 6-diazo-5-oxonaphthalene-1-sulfonate has a molecular weight of 470.55 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-phenylcyclopentyl)phenyl] 6-diazo-5-oxonaphthalene-1-sulfonate is sourced from PubChem (CID 173098310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).