[4-(2-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate

C25H29NO4S — CID 5268808

IUPAC[4-(2-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(C(C)C)cc(Nc3ccccc3O)cc2C(C)C)cc1
InChIInChI=1S/C25H29NO4S/c1-16(2)21-14-19(26-23-8-6-7-9-24(23)27)15-22(17(3)4)25(21)30-31(28,29)20-12-10-18(5)11-13-20/h6-17,26-27H,1-5H3
InChIKeyZXQCUEBMIYDFEB-UHFFFAOYSA-N
MW439.58 g/mol
LogP6.46
Rot. Bonds7

About [4-(2-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate

[4-(2-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate (PubChem CID 5268808) has the molecular formula C25H29NO4S and a molecular weight of 439.58 g/mol. Its IUPAC name is [4-(2-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(2-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate
PubChem CID5268808
Molecular FormulaC25H29NO4S
Molecular Weight439.58 g/mol
Exact Mass439.18
IUPAC Name[4-(2-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(C(C)C)cc(Nc3ccccc3O)cc2C(C)C)cc1
InChIInChI=1S/C25H29NO4S/c1-16(2)21-14-19(26-23-8-6-7-9-24(23)27)15-22(17(3)4)25(21)30-31(28,29)20-12-10-18(5)11-13-20/h6-17,26-27H,1-5H3
InChIKeyZXQCUEBMIYDFEB-UHFFFAOYSA-N
XLogP6.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(2-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate (CID 5268808) is [4-(2-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(2-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(2-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c(C(C)C)cc(Nc3ccccc3O)cc2C(C)C)cc1.
What is the InChIKey of [4-(2-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is ZXQCUEBMIYDFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4S/c1-16(2)21-14-19(26-23-8-6-7-9-24(23)27)15-22(17(3)4)25(21)30-31(28,29)20-12-10-18(5)11-13-20/h6-17,26-27H,1-5H3.
What are the key properties of [4-(2-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate?
[4-(2-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 439.58 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 5268808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).