[(E)-1-(4-butan-2-ylphenyl)ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate

C27H39NO3S — CID 91001555

IUPAC[(E)-1-(4-butan-2-ylphenyl)ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCCC(C)c1ccc(/C(C)=N/OS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1
InChIInChI=1S/C27H39NO3S/c1-10-20(8)22-11-13-23(14-12-22)21(9)28-31-32(29,30)27-25(18(4)5)15-24(17(2)3)16-26(27)19(6)7/h11-20H,10H2,1-9H3/b28-21+
InChIKeyUCGPQBYKVBSEBA-SGWCAAJKSA-N
MW457.68 g/mol
LogP7.70
Rot. Bonds9

About [(E)-1-(4-butan-2-ylphenyl)ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate

[(E)-1-(4-butan-2-ylphenyl)ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 91001555) has the molecular formula C27H39NO3S and a molecular weight of 457.68 g/mol. Its IUPAC name is [(E)-1-(4-butan-2-ylphenyl)ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name[(E)-1-(4-butan-2-ylphenyl)ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID91001555
Molecular FormulaC27H39NO3S
Molecular Weight457.68 g/mol
Exact Mass457.27
IUPAC Name[(E)-1-(4-butan-2-ylphenyl)ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCCC(C)c1ccc(/C(C)=N/OS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1
InChIInChI=1S/C27H39NO3S/c1-10-20(8)22-11-13-23(14-12-22)21(9)28-31-32(29,30)27-25(18(4)5)15-24(17(2)3)16-26(27)19(6)7/h11-20H,10H2,1-9H3/b28-21+
InChIKeyUCGPQBYKVBSEBA-SGWCAAJKSA-N
XLogP7.70
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.68
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(4-butan-2-ylphenyl)ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of [(E)-1-(4-butan-2-ylphenyl)ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 91001555) is [(E)-1-(4-butan-2-ylphenyl)ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for [(E)-1-(4-butan-2-ylphenyl)ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for [(E)-1-(4-butan-2-ylphenyl)ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate is CCC(C)c1ccc(/C(C)=N/OS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1.
What is the InChIKey of [(E)-1-(4-butan-2-ylphenyl)ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is UCGPQBYKVBSEBA-SGWCAAJKSA-N. The full InChI is InChI=1S/C27H39NO3S/c1-10-20(8)22-11-13-23(14-12-22)21(9)28-31-32(29,30)27-25(18(4)5)15-24(17(2)3)16-26(27)19(6)7/h11-20H,10H2,1-9H3/b28-21+.
What are the key properties of [(E)-1-(4-butan-2-ylphenyl)ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
[(E)-1-(4-butan-2-ylphenyl)ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 457.68 g/mol, XLogP of 7.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(4-butan-2-ylphenyl)ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 91001555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).