(4-hydroxy-3-methoxybutyl) 4-[(E)-2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]benzenesulfonate

C31H36O5S — CID 58880752

IUPAC(4-hydroxy-3-methoxybutyl) 4-[(E)-2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]benzenesulfonate
SMILESCOC(CO)CCOS(=O)(=O)c1ccc(/C=C/c2ccc(/C=C/c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C31H36O5S/c1-31(2,3)28-17-13-26(14-18-28)11-9-24-5-7-25(8-6-24)10-12-27-15-19-30(20-16-27)37(33,34)36-22-21-29(23-32)35-4/h5-20,29,32H,21-23H2,1-4H3/b11-9+,12-10+
InChIKeyCTEHCNPADHFGMS-WGDLNXRISA-N
MW520.69 g/mol
LogP6.43
Rot. Bonds11

About (4-hydroxy-3-methoxybutyl) 4-[(E)-2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]benzenesulfonate

(4-hydroxy-3-methoxybutyl) 4-[(E)-2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]benzenesulfonate (PubChem CID 58880752) has the molecular formula C31H36O5S and a molecular weight of 520.69 g/mol. Its IUPAC name is (4-hydroxy-3-methoxybutyl) 4-[(E)-2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Name(4-hydroxy-3-methoxybutyl) 4-[(E)-2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]benzenesulfonate
PubChem CID58880752
Molecular FormulaC31H36O5S
Molecular Weight520.69 g/mol
Exact Mass520.23
IUPAC Name(4-hydroxy-3-methoxybutyl) 4-[(E)-2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]benzenesulfonate
SMILESCOC(CO)CCOS(=O)(=O)c1ccc(/C=C/c2ccc(/C=C/c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C31H36O5S/c1-31(2,3)28-17-13-26(14-18-28)11-9-24-5-7-25(8-6-24)10-12-27-15-19-30(20-16-27)37(33,34)36-22-21-29(23-32)35-4/h5-20,29,32H,21-23H2,1-4H3/b11-9+,12-10+
InChIKeyCTEHCNPADHFGMS-WGDLNXRISA-N
XLogP6.43
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.69
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 4-tert-butylbenzenesulfonate
CID 169441339
butyl 4-tert-butylbenzenesulfonate
CID 22436743
hexadecyl 4-tert-butylbenzenesulfonate
CID 151287191
1,4-bis[(Z)-2-(4-tert-butylphenyl)ethenyl]benzene
CID 102332044
2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate
CID 134017335
iodo 4-[bis(4-tert-butylphenyl)methyl]benzenesulfonate
CID 141242581
5-[(E)-2-(4-tert-butylphenyl)ethenyl]benzene-1,3-diol
CID 71454329
3-(4-tert-butylphenyl)sulfonyloxybutan-2-yl 4-tert-butylbenzenesulfonate
CID 89439343
[3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]phenyl]methanol
CID 59816802
3-(1,3-dioxoisoindol-2-yl)propyl 4-tert-butylbenzenesulfonate
CID 110504539
[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
CID 132553821
1-[(E)-2-(4-tert-butylphenyl)ethenyl]-3,5-dimethoxybenzene
CID 102263178

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-methoxybutyl) 4-[(E)-2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]benzenesulfonate?
The IUPAC name of (4-hydroxy-3-methoxybutyl) 4-[(E)-2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]benzenesulfonate (CID 58880752) is (4-hydroxy-3-methoxybutyl) 4-[(E)-2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for (4-hydroxy-3-methoxybutyl) 4-[(E)-2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]benzenesulfonate?
The canonical SMILES for (4-hydroxy-3-methoxybutyl) 4-[(E)-2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]benzenesulfonate is COC(CO)CCOS(=O)(=O)c1ccc(/C=C/c2ccc(/C=C/c3ccc(C(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of (4-hydroxy-3-methoxybutyl) 4-[(E)-2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]benzenesulfonate?
The InChIKey is CTEHCNPADHFGMS-WGDLNXRISA-N. The full InChI is InChI=1S/C31H36O5S/c1-31(2,3)28-17-13-26(14-18-28)11-9-24-5-7-25(8-6-24)10-12-27-15-19-30(20-16-27)37(33,34)36-22-21-29(23-32)35-4/h5-20,29,32H,21-23H2,1-4H3/b11-9+,12-10+.
What are the key properties of (4-hydroxy-3-methoxybutyl) 4-[(E)-2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]benzenesulfonate?
(4-hydroxy-3-methoxybutyl) 4-[(E)-2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]benzenesulfonate has a molecular weight of 520.69 g/mol, XLogP of 6.43, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-methoxybutyl) 4-[(E)-2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 58880752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).