[[[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]-phenylmethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate

C34H45NO5S — CID 72565746

IUPAC[[[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]-phenylmethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCCC(C)(C)C(OO)c1ccc(C(=NOS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ccccc2)cc1
InChIInChI=1S/C34H45NO5S/c1-10-34(8,9)33(39-36)27-18-16-26(17-19-27)31(25-14-12-11-13-15-25)35-40-41(37,38)32-29(23(4)5)20-28(22(2)3)21-30(32)24(6)7/h11-24,33,36H,10H2,1-9H3
InChIKeySWPSHYHDRGNNPB-UHFFFAOYSA-N
MW579.80 g/mol
LogP9.18
Rot. Bonds12

About [[[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]-phenylmethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate

[[[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]-phenylmethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 72565746) has the molecular formula C34H45NO5S and a molecular weight of 579.80 g/mol. Its IUPAC name is [[[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]-phenylmethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name[[[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]-phenylmethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID72565746
Molecular FormulaC34H45NO5S
Molecular Weight579.80 g/mol
Exact Mass579.30
IUPAC Name[[[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]-phenylmethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCCC(C)(C)C(OO)c1ccc(C(=NOS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ccccc2)cc1
InChIInChI=1S/C34H45NO5S/c1-10-34(8,9)33(39-36)27-18-16-26(17-19-27)31(25-14-12-11-13-15-25)35-40-41(37,38)32-29(23(4)5)20-28(22(2)3)21-30(32)24(6)7/h11-24,33,36H,10H2,1-9H3
InChIKeySWPSHYHDRGNNPB-UHFFFAOYSA-N
XLogP9.18
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.80
LogP ≤ 59.18
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 [[[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]-phenylmethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of [[[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]-phenylmethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 72565746) is [[[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]-phenylmethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for [[[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]-phenylmethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for [[[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]-phenylmethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate is CCC(C)(C)C(OO)c1ccc(C(=NOS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ccccc2)cc1.
What is the InChIKey of [[[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]-phenylmethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is SWPSHYHDRGNNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45NO5S/c1-10-34(8,9)33(39-36)27-18-16-26(17-19-27)31(25-14-12-11-13-15-25)35-40-41(37,38)32-29(23(4)5)20-28(22(2)3)21-30(32)24(6)7/h11-24,33,36H,10H2,1-9H3.
What are the key properties of [[[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]-phenylmethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
[[[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]-phenylmethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 579.80 g/mol, XLogP of 9.18, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]-phenylmethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 72565746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).