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

C31H46O4S — CID 11226063

IUPAC3-[(E)-3-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-4-yl]phenol
SMILESCCCCCS(=O)(=O)CCCCCCCCCC/C(=C(/CC)c1ccc(O)cc1)c1cccc(O)c1
InChIInChI=1S/C31H46O4S/c1-3-5-13-23-36(34,35)24-14-11-9-7-6-8-10-12-18-31(27-16-15-17-29(33)25-27)30(4-2)26-19-21-28(32)22-20-26/h15-17,19-22,25,32-33H,3-14,18,23-24H2,1-2H3/b31-30+
InChIKeyFYFBXVQXBYNHJN-NVQSTNCTSA-N
MW514.77 g/mol
LogP8.53
Rot. Bonds18

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

3-[(E)-3-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-4-yl]phenol (PubChem CID 11226063) has the molecular formula C31H46O4S and a molecular weight of 514.77 g/mol. Its IUPAC name is 3-[(E)-3-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-4-yl]phenol.

Molecular Properties

Compound Name3-[(E)-3-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-4-yl]phenol
PubChem CID11226063
Molecular FormulaC31H46O4S
Molecular Weight514.77 g/mol
Exact Mass514.31
IUPAC Name3-[(E)-3-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-4-yl]phenol
SMILESCCCCCS(=O)(=O)CCCCCCCCCC/C(=C(/CC)c1ccc(O)cc1)c1cccc(O)c1
InChIInChI=1S/C31H46O4S/c1-3-5-13-23-36(34,35)24-14-11-9-7-6-8-10-12-18-31(27-16-15-17-29(33)25-27)30(4-2)26-19-21-28(32)22-20-26/h15-17,19-22,25,32-33H,3-14,18,23-24H2,1-2H3/b31-30+
InChIKeyFYFBXVQXBYNHJN-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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-4-yl]phenol?
The IUPAC name of 3-[(E)-3-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-4-yl]phenol (CID 11226063) is 3-[(E)-3-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-4-yl]phenol.
What is the SMILES notation for 3-[(E)-3-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-4-yl]phenol?
The canonical SMILES for 3-[(E)-3-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-4-yl]phenol is CCCCCS(=O)(=O)CCCCCCCCCC/C(=C(/CC)c1ccc(O)cc1)c1cccc(O)c1.
What is the InChIKey of 3-[(E)-3-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-4-yl]phenol?
The InChIKey is FYFBXVQXBYNHJN-NVQSTNCTSA-N. The full InChI is InChI=1S/C31H46O4S/c1-3-5-13-23-36(34,35)24-14-11-9-7-6-8-10-12-18-31(27-16-15-17-29(33)25-27)30(4-2)26-19-21-28(32)22-20-26/h15-17,19-22,25,32-33H,3-14,18,23-24H2,1-2H3/b31-30+.
What are the key properties of 3-[(E)-3-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-4-yl]phenol?
3-[(E)-3-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-4-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 3-[(E)-3-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-4-yl]phenol is sourced from PubChem (CID 11226063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).