1-[4-[(E)-2-(4-hexylsulfonylphenyl)ethenyl]phenoxy]hexan-1-ol

C26H36O4S — CID 89293910

IUPAC1-[4-[(E)-2-(4-hexylsulfonylphenyl)ethenyl]phenoxy]hexan-1-ol
SMILESCCCCCCS(=O)(=O)c1ccc(/C=C/c2ccc(OC(O)CCCCC)cc2)cc1
InChIInChI=1S/C26H36O4S/c1-3-5-7-9-21-31(28,29)25-19-15-23(16-20-25)12-11-22-13-17-24(18-14-22)30-26(27)10-8-6-4-2/h11-20,26-27H,3-10,21H2,1-2H3/b12-11+
InChIKeyUBHOOYIREBTEGO-VAWYXSNFSA-N
MW444.64 g/mol
LogP6.49
Rot. Bonds14

About 1-[4-[(E)-2-(4-hexylsulfonylphenyl)ethenyl]phenoxy]hexan-1-ol

1-[4-[(E)-2-(4-hexylsulfonylphenyl)ethenyl]phenoxy]hexan-1-ol (PubChem CID 89293910) has the molecular formula C26H36O4S and a molecular weight of 444.64 g/mol. Its IUPAC name is 1-[4-[(E)-2-(4-hexylsulfonylphenyl)ethenyl]phenoxy]hexan-1-ol.

Molecular Properties

Compound Name1-[4-[(E)-2-(4-hexylsulfonylphenyl)ethenyl]phenoxy]hexan-1-ol
PubChem CID89293910
Molecular FormulaC26H36O4S
Molecular Weight444.64 g/mol
Exact Mass444.23
IUPAC Name1-[4-[(E)-2-(4-hexylsulfonylphenyl)ethenyl]phenoxy]hexan-1-ol
SMILESCCCCCCS(=O)(=O)c1ccc(/C=C/c2ccc(OC(O)CCCCC)cc2)cc1
InChIInChI=1S/C26H36O4S/c1-3-5-7-9-21-31(28,29)25-19-15-23(16-20-25)12-11-22-13-17-24(18-14-22)30-26(27)10-8-6-4-2/h11-20,26-27H,3-10,21H2,1-2H3/b12-11+
InChIKeyUBHOOYIREBTEGO-VAWYXSNFSA-N
XLogP6.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-[N-methyl-4-[2-(4-octylsulfonylphenyl)ethenyl]anilino]ethanol
CID 67847329
3-[4-(1-hydroxyoctoxy)phenyl]-1-phenylprop-2-en-1-one
CID 151136229
1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonyldodecan-1-ol
CID 67772116
1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonylhexan-1-ol
CID 67772978
sodium 3-(4-dodecylphenoxy)-3-hydroxypropane-1-sulfonate
CID 141171179
1-phenoxyhexadecan-1-ol
CID 140512988
1-[4-(4-methylphenyl)phenoxy]decan-1-ol
CID 175704689
4-(1-hydroxyundecoxy)benzamide
CID 67763427
1-(4-octylphenoxy)pentane-1,5-diol
CID 67675377
1-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]sulfonyloctan-1-ol
CID 67847320
4-hexadecylsulfonylbenzenesulfonate
CID 4569543
4-pentylsulfonylphenol
CID 67000666

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(4-hexylsulfonylphenyl)ethenyl]phenoxy]hexan-1-ol?
The IUPAC name of 1-[4-[(E)-2-(4-hexylsulfonylphenyl)ethenyl]phenoxy]hexan-1-ol (CID 89293910) is 1-[4-[(E)-2-(4-hexylsulfonylphenyl)ethenyl]phenoxy]hexan-1-ol.
What is the SMILES notation for 1-[4-[(E)-2-(4-hexylsulfonylphenyl)ethenyl]phenoxy]hexan-1-ol?
The canonical SMILES for 1-[4-[(E)-2-(4-hexylsulfonylphenyl)ethenyl]phenoxy]hexan-1-ol is CCCCCCS(=O)(=O)c1ccc(/C=C/c2ccc(OC(O)CCCCC)cc2)cc1.
What is the InChIKey of 1-[4-[(E)-2-(4-hexylsulfonylphenyl)ethenyl]phenoxy]hexan-1-ol?
The InChIKey is UBHOOYIREBTEGO-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H36O4S/c1-3-5-7-9-21-31(28,29)25-19-15-23(16-20-25)12-11-22-13-17-24(18-14-22)30-26(27)10-8-6-4-2/h11-20,26-27H,3-10,21H2,1-2H3/b12-11+.
What are the key properties of 1-[4-[(E)-2-(4-hexylsulfonylphenyl)ethenyl]phenoxy]hexan-1-ol?
1-[4-[(E)-2-(4-hexylsulfonylphenyl)ethenyl]phenoxy]hexan-1-ol has a molecular weight of 444.64 g/mol, XLogP of 6.49, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-(4-hexylsulfonylphenyl)ethenyl]phenoxy]hexan-1-ol is sourced from PubChem (CID 89293910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).