2,6-ditert-butyl-4-[(Z)-2-(4-methylphenyl)sulfonyl-1-phenylethenyl]phenol

C29H34O3S — CID 11641230

IUPAC2,6-ditert-butyl-4-[(Z)-2-(4-methylphenyl)sulfonyl-1-phenylethenyl]phenol
SMILESCc1ccc(S(=O)(=O)/C=C(/c2ccccc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C29H34O3S/c1-20-13-15-23(16-14-20)33(31,32)19-24(21-11-9-8-10-12-21)22-17-25(28(2,3)4)27(30)26(18-22)29(5,6)7/h8-19,30H,1-7H3/b24-19-
InChIKeyJABJFSVNBMQNGU-CLCOLTQESA-N
MW462.66 g/mol
LogP7.16
Rot. Bonds4

About 2,6-ditert-butyl-4-[(Z)-2-(4-methylphenyl)sulfonyl-1-phenylethenyl]phenol

2,6-ditert-butyl-4-[(Z)-2-(4-methylphenyl)sulfonyl-1-phenylethenyl]phenol (PubChem CID 11641230) has the molecular formula C29H34O3S and a molecular weight of 462.66 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(Z)-2-(4-methylphenyl)sulfonyl-1-phenylethenyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(Z)-2-(4-methylphenyl)sulfonyl-1-phenylethenyl]phenol
PubChem CID11641230
Molecular FormulaC29H34O3S
Molecular Weight462.66 g/mol
Exact Mass462.22
IUPAC Name2,6-ditert-butyl-4-[(Z)-2-(4-methylphenyl)sulfonyl-1-phenylethenyl]phenol
SMILESCc1ccc(S(=O)(=O)/C=C(/c2ccccc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C29H34O3S/c1-20-13-15-23(16-14-20)33(31,32)19-24(21-11-9-8-10-12-21)22-17-25(28(2,3)4)27(30)26(18-22)29(5,6)7/h8-19,30H,1-7H3/b24-19-
InChIKeyJABJFSVNBMQNGU-CLCOLTQESA-N
XLogP7.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.66
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(Z)-2-(4-methylphenyl)sulfonyl-1-phenylethenyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(Z)-2-(4-methylphenyl)sulfonyl-1-phenylethenyl]phenol (CID 11641230) is 2,6-ditert-butyl-4-[(Z)-2-(4-methylphenyl)sulfonyl-1-phenylethenyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(Z)-2-(4-methylphenyl)sulfonyl-1-phenylethenyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(Z)-2-(4-methylphenyl)sulfonyl-1-phenylethenyl]phenol is Cc1ccc(S(=O)(=O)/C=C(/c2ccccc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1.
What is the InChIKey of 2,6-ditert-butyl-4-[(Z)-2-(4-methylphenyl)sulfonyl-1-phenylethenyl]phenol?
The InChIKey is JABJFSVNBMQNGU-CLCOLTQESA-N. The full InChI is InChI=1S/C29H34O3S/c1-20-13-15-23(16-14-20)33(31,32)19-24(21-11-9-8-10-12-21)22-17-25(28(2,3)4)27(30)26(18-22)29(5,6)7/h8-19,30H,1-7H3/b24-19-.
What are the key properties of 2,6-ditert-butyl-4-[(Z)-2-(4-methylphenyl)sulfonyl-1-phenylethenyl]phenol?
2,6-ditert-butyl-4-[(Z)-2-(4-methylphenyl)sulfonyl-1-phenylethenyl]phenol has a molecular weight of 462.66 g/mol, XLogP of 7.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(Z)-2-(4-methylphenyl)sulfonyl-1-phenylethenyl]phenol is sourced from PubChem (CID 11641230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).