4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-3-yl]phenol

C31H46O4S — CID 11329744

IUPAC4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-3-yl]phenol
SMILESCCCCCS(=O)(=O)CCCCCCCCCC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C31H46O4S/c1-3-5-13-24-36(34,35)25-14-11-9-7-6-8-10-12-15-31(27-18-22-29(33)23-19-27)30(4-2)26-16-20-28(32)21-17-26/h16-23,32-33H,3-15,24-25H2,1-2H3/b31-30+
InChIKeyBKCUWMJZEGWQLM-NVQSTNCTSA-N
MW514.77 g/mol
LogP8.53
Rot. Bonds18

About 4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-3-yl]phenol

4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-3-yl]phenol (PubChem CID 11329744) has the molecular formula C31H46O4S and a molecular weight of 514.77 g/mol. Its IUPAC name is 4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-3-yl]phenol.

Molecular Properties

Compound Name4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-3-yl]phenol
PubChem CID11329744
Molecular FormulaC31H46O4S
Molecular Weight514.77 g/mol
Exact Mass514.31
IUPAC Name4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-3-yl]phenol
SMILESCCCCCS(=O)(=O)CCCCCCCCCC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C31H46O4S/c1-3-5-13-24-36(34,35)25-14-11-9-7-6-8-10-12-15-31(27-18-22-29(33)23-19-27)30(4-2)26-16-20-28(32)21-17-26/h16-23,32-33H,3-15,24-25H2,1-2H3/b31-30+
InChIKeyBKCUWMJZEGWQLM-NVQSTNCTSA-N
XLogP8.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.77
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2'-Diallyl-4,4'-sulfonyldiphenol
CID 833466
5-(4-Hydroxyphenyl)Pentanesulfonyl Fluoride
CID 25017608
alpha,alpha'-Thiobis(2,6-di-tert-butyl-p-cresol)
CID 74184
Phenol, 2,2'-sulfonylbis[4-(1,1,3,3-tetramethylbutyl)-
CID 84923
phenyl (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7lambda4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 70692196
7-(4-Hydroxy-phenyl)-heptanesulfonyl fluoride
CID 25017348
Bis(4-Hydroxybenzyl)Sulfide
CID 23651847
3-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfanyltetradec-3-en-3-yl]phenol
CID 11225434
3-[(E)-3-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-4-yl]phenol
CID 11226063
4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfanyltetradec-3-en-3-yl]phenol
CID 11397531
3-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-3-yl]phenol
CID 11409708
(2-fluorophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7lambda4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 70685893

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-3-yl]phenol?
The IUPAC name of 4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-3-yl]phenol (CID 11329744) is 4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-3-yl]phenol.
What is the SMILES notation for 4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-3-yl]phenol?
The canonical SMILES for 4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-3-yl]phenol is CCCCCS(=O)(=O)CCCCCCCCCC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-3-yl]phenol?
The InChIKey is BKCUWMJZEGWQLM-NVQSTNCTSA-N. The full InChI is InChI=1S/C31H46O4S/c1-3-5-13-24-36(34,35)25-14-11-9-7-6-8-10-12-15-31(27-18-22-29(33)23-19-27)30(4-2)26-16-20-28(32)21-17-26/h16-23,32-33H,3-15,24-25H2,1-2H3/b31-30+.
What are the key properties of 4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-3-yl]phenol?
4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-3-yl]phenol has a molecular weight of 514.77 g/mol, XLogP of 8.53, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-3-yl]phenol is sourced from PubChem (CID 11329744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).