[1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] naphthalene-2-sulfonate

C24H27NO5S — CID 72565732

IUPAC[1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] naphthalene-2-sulfonate
SMILESCCC(C)(C)C(OO)c1ccc(C(C)=NOS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C24H27NO5S/c1-5-24(3,4)23(29-26)20-12-10-18(11-13-20)17(2)25-30-31(27,28)22-15-14-19-8-6-7-9-21(19)16-22/h6-16,23,26H,5H2,1-4H3
InChIKeyAQWAUWKBEMXILZ-UHFFFAOYSA-N
MW441.55 g/mol
LogP5.94
Rot. Bonds8

About [1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] naphthalene-2-sulfonate

[1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] naphthalene-2-sulfonate (PubChem CID 72565732) has the molecular formula C24H27NO5S and a molecular weight of 441.55 g/mol. Its IUPAC name is [1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] naphthalene-2-sulfonate.

Molecular Properties

Compound Name[1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] naphthalene-2-sulfonate
PubChem CID72565732
Molecular FormulaC24H27NO5S
Molecular Weight441.55 g/mol
Exact Mass441.16
IUPAC Name[1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] naphthalene-2-sulfonate
SMILESCCC(C)(C)C(OO)c1ccc(C(C)=NOS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C24H27NO5S/c1-5-24(3,4)23(29-26)20-12-10-18(11-13-20)17(2)25-30-31(27,28)22-15-14-19-8-6-7-9-21(19)16-22/h6-16,23,26H,5H2,1-4H3
InChIKeyAQWAUWKBEMXILZ-UHFFFAOYSA-N
XLogP5.94
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] naphthalene-2-sulfonate?
The IUPAC name of [1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] naphthalene-2-sulfonate (CID 72565732) is [1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] naphthalene-2-sulfonate.
What is the SMILES notation for [1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] naphthalene-2-sulfonate?
The canonical SMILES for [1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] naphthalene-2-sulfonate is CCC(C)(C)C(OO)c1ccc(C(C)=NOS(=O)(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of [1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] naphthalene-2-sulfonate?
The InChIKey is AQWAUWKBEMXILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5S/c1-5-24(3,4)23(29-26)20-12-10-18(11-13-20)17(2)25-30-31(27,28)22-15-14-19-8-6-7-9-21(19)16-22/h6-16,23,26H,5H2,1-4H3.
What are the key properties of [1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] naphthalene-2-sulfonate?
[1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] naphthalene-2-sulfonate has a molecular weight of 441.55 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] naphthalene-2-sulfonate is sourced from PubChem (CID 72565732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).