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

C26H31NO3S — CID 2301631

IUPAC[4-(4-methylanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(Nc2cc(C(C)C)c(OS(=O)(=O)c3ccc(C)cc3)c(C(C)C)c2)cc1
InChIInChI=1S/C26H31NO3S/c1-17(2)24-15-22(27-21-11-7-19(5)8-12-21)16-25(18(3)4)26(24)30-31(28,29)23-13-9-20(6)10-14-23/h7-18,27H,1-6H3
InChIKeyBZRYJVGJDACEDK-UHFFFAOYSA-N
MW437.61 g/mol
LogP7.06
Rot. Bonds7

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

[4-(4-methylanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate (PubChem CID 2301631) has the molecular formula C26H31NO3S and a molecular weight of 437.61 g/mol. Its IUPAC name is [4-(4-methylanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(4-methylanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate
PubChem CID2301631
Molecular FormulaC26H31NO3S
Molecular Weight437.61 g/mol
Exact Mass437.20
IUPAC Name[4-(4-methylanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(Nc2cc(C(C)C)c(OS(=O)(=O)c3ccc(C)cc3)c(C(C)C)c2)cc1
InChIInChI=1S/C26H31NO3S/c1-17(2)24-15-22(27-21-11-7-19(5)8-12-21)16-25(18(3)4)26(24)30-31(28,29)23-13-9-20(6)10-14-23/h7-18,27H,1-6H3
InChIKeyBZRYJVGJDACEDK-UHFFFAOYSA-N
XLogP7.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methylanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(4-methylanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate (CID 2301631) is [4-(4-methylanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(4-methylanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(4-methylanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(Nc2cc(C(C)C)c(OS(=O)(=O)c3ccc(C)cc3)c(C(C)C)c2)cc1.
What is the InChIKey of [4-(4-methylanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is BZRYJVGJDACEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3S/c1-17(2)24-15-22(27-21-11-7-19(5)8-12-21)16-25(18(3)4)26(24)30-31(28,29)23-13-9-20(6)10-14-23/h7-18,27H,1-6H3.
What are the key properties of [4-(4-methylanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate?
[4-(4-methylanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 437.61 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 2301631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).