[4-[(Z)-1-hydroxy-4-phenylbut-3-enyl]phenyl] 4-methylbenzenesulfonate

C23H22O4S — CID 102435186

IUPAC[4-[(Z)-1-hydroxy-4-phenylbut-3-enyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(O)C/C=C\c3ccccc3)cc2)cc1
InChIInChI=1S/C23H22O4S/c1-18-10-16-22(17-11-18)28(25,26)27-21-14-12-20(13-15-21)23(24)9-5-8-19-6-3-2-4-7-19/h2-8,10-17,23-24H,9H2,1H3/b8-5-
InChIKeyXJWPERTWLZHQKM-YVMONPNESA-N
MW394.49 g/mol
LogP4.90
Rot. Bonds7

About [4-[(Z)-1-hydroxy-4-phenylbut-3-enyl]phenyl] 4-methylbenzenesulfonate

[4-[(Z)-1-hydroxy-4-phenylbut-3-enyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 102435186) has the molecular formula C23H22O4S and a molecular weight of 394.49 g/mol. Its IUPAC name is [4-[(Z)-1-hydroxy-4-phenylbut-3-enyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(Z)-1-hydroxy-4-phenylbut-3-enyl]phenyl] 4-methylbenzenesulfonate
PubChem CID102435186
Molecular FormulaC23H22O4S
Molecular Weight394.49 g/mol
Exact Mass394.12
IUPAC Name[4-[(Z)-1-hydroxy-4-phenylbut-3-enyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(O)C/C=C\c3ccccc3)cc2)cc1
InChIInChI=1S/C23H22O4S/c1-18-10-16-22(17-11-18)28(25,26)27-21-14-12-20(13-15-21)23(24)9-5-8-19-6-3-2-4-7-19/h2-8,10-17,23-24H,9H2,1H3/b8-5-
InChIKeyXJWPERTWLZHQKM-YVMONPNESA-N
XLogP4.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.90
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-[(Z)-1-hydroxy-4-phenylbut-3-enyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(Z)-1-hydroxy-4-phenylbut-3-enyl]phenyl] 4-methylbenzenesulfonate (CID 102435186) is [4-[(Z)-1-hydroxy-4-phenylbut-3-enyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(Z)-1-hydroxy-4-phenylbut-3-enyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(Z)-1-hydroxy-4-phenylbut-3-enyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(C(O)C/C=C\c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[(Z)-1-hydroxy-4-phenylbut-3-enyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is XJWPERTWLZHQKM-YVMONPNESA-N. The full InChI is InChI=1S/C23H22O4S/c1-18-10-16-22(17-11-18)28(25,26)27-21-14-12-20(13-15-21)23(24)9-5-8-19-6-3-2-4-7-19/h2-8,10-17,23-24H,9H2,1H3/b8-5-.
What are the key properties of [4-[(Z)-1-hydroxy-4-phenylbut-3-enyl]phenyl] 4-methylbenzenesulfonate?
[4-[(Z)-1-hydroxy-4-phenylbut-3-enyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 394.49 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-1-hydroxy-4-phenylbut-3-enyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102435186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).