4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol;sulfonato sulfate

C18H20O9S2-2 — CID 131743917

IUPAC4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol;sulfonato sulfate
SMILESCC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1.O=S(=O)([O-])OS(=O)(=O)[O-]
InChIInChI=1S/C18H20O2.H2O7S2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14;1-8(2,3)7-9(4,5)6/h5-12,19-20H,3-4H2,1-2H3;(H,1,2,3)(H,4,5,6)/p-2/b18-17+;
InChIKeyDHTOTBNRUVEVCU-ZAGWXBKKSA-L
MW444.48 g/mol
LogP2.75
Rot. Bonds6

About 4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol;sulfonato sulfate

4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol;sulfonato sulfate (PubChem CID 131743917) has the molecular formula C18H20O9S2-2 and a molecular weight of 444.48 g/mol. Its IUPAC name is 4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol;sulfonato sulfate.

Molecular Properties

Compound Name4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol;sulfonato sulfate
PubChem CID131743917
Molecular FormulaC18H20O9S2-2
Molecular Weight444.48 g/mol
Exact Mass444.06
IUPAC Name4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol;sulfonato sulfate
SMILESCC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1.O=S(=O)([O-])OS(=O)(=O)[O-]
InChIInChI=1S/C18H20O2.H2O7S2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14;1-8(2,3)7-9(4,5)6/h5-12,19-20H,3-4H2,1-2H3;(H,1,2,3)(H,4,5,6)/p-2/b18-17+;
InChIKeyDHTOTBNRUVEVCU-ZAGWXBKKSA-L
XLogP2.75
TPSA164.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol;hydrochloride
CID 172690267
acetic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
CID 172835225
[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] acetate
CID 71316043
4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
CID 134349907
4-[4-(4-hydroxyphenyl)hexan-3-yl]phenol;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
CID 160569635
[4-[(E)-4-(4-sulfamoyloxyphenyl)hex-3-en-3-yl]phenyl] sulfamate
CID 11384786
4-[4-(4-dodecoxyphenyl)hex-3-en-3-yl]phenol
CID 72958463
diethyl-(4-hydroxyphenyl)sulfanium;methyl sulfate
CID 158288076
6-hydroxy-3-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]cyclohexa-2,4-dien-1-one
CID 102513461
acetic acid;4-(1,2-diphenylbut-1-enyl)phenol
CID 71332420
(E)-12,13-bis(4-hydroxyphenyl)-N-methylpentadec-12-enamide
CID 23364312
4-[(E)-1-[4-(2-aminoethoxy)phenyl]-1-(4-hydroxyphenyl)but-1-en-2-yl]phenol
CID 73386689

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol;sulfonato sulfate?
The IUPAC name of 4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol;sulfonato sulfate (CID 131743917) is 4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol;sulfonato sulfate.
What is the SMILES notation for 4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol;sulfonato sulfate?
The canonical SMILES for 4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol;sulfonato sulfate is CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1.O=S(=O)([O-])OS(=O)(=O)[O-].
What is the InChIKey of 4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol;sulfonato sulfate?
The InChIKey is DHTOTBNRUVEVCU-ZAGWXBKKSA-L. The full InChI is InChI=1S/C18H20O2.H2O7S2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14;1-8(2,3)7-9(4,5)6/h5-12,19-20H,3-4H2,1-2H3;(H,1,2,3)(H,4,5,6)/p-2/b18-17+;.
What are the key properties of 4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol;sulfonato sulfate?
4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol;sulfonato sulfate has a molecular weight of 444.48 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol;sulfonato sulfate is sourced from PubChem (CID 131743917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).