[(3Z,6Z,9Z)-14-methoxy-14-oxotetradeca-3,6,9-trienyl]-triphenylphosphanium;4-methylbenzenesulfonate

C40H45O5PS — CID 10723113

IUPAC[(3Z,6Z,9Z)-14-methoxy-14-oxotetradeca-3,6,9-trienyl]-triphenylphosphanium;4-methylbenzenesulfonate
SMILESCOC(=O)CCC/C=C\C/C=C\C/C=C\CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C33H38O2P.C7H8O3S/c1-35-33(34)28-20-9-7-5-3-2-4-6-8-10-21-29-36(30-22-14-11-15-23-30,31-24-16-12-17-25-31)32-26-18-13-19-27-32;1-6-2-4-7(5-3-6)11(8,9)10/h2,4-5,7-8,10-19,22-27H,3,6,9,20-21,28-29H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b4-2-,7-5-,10-8-;
InChIKeyCDNMFBDDSMZWJG-AGNMJYADSA-M
MW668.84 g/mol
LogP8.06
Rot. Bonds15

About [(3Z,6Z,9Z)-14-methoxy-14-oxotetradeca-3,6,9-trienyl]-triphenylphosphanium;4-methylbenzenesulfonate

[(3Z,6Z,9Z)-14-methoxy-14-oxotetradeca-3,6,9-trienyl]-triphenylphosphanium;4-methylbenzenesulfonate (PubChem CID 10723113) has the molecular formula C40H45O5PS and a molecular weight of 668.84 g/mol. Its IUPAC name is [(3Z,6Z,9Z)-14-methoxy-14-oxotetradeca-3,6,9-trienyl]-triphenylphosphanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3Z,6Z,9Z)-14-methoxy-14-oxotetradeca-3,6,9-trienyl]-triphenylphosphanium;4-methylbenzenesulfonate
PubChem CID10723113
Molecular FormulaC40H45O5PS
Molecular Weight668.84 g/mol
Exact Mass668.27
IUPAC Name[(3Z,6Z,9Z)-14-methoxy-14-oxotetradeca-3,6,9-trienyl]-triphenylphosphanium;4-methylbenzenesulfonate
SMILESCOC(=O)CCC/C=C\C/C=C\C/C=C\CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C33H38O2P.C7H8O3S/c1-35-33(34)28-20-9-7-5-3-2-4-6-8-10-21-29-36(30-22-14-11-15-23-30,31-24-16-12-17-25-31)32-26-18-13-19-27-32;1-6-2-4-7(5-3-6)11(8,9)10/h2,4-5,7-8,10-19,22-27H,3,6,9,20-21,28-29H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b4-2-,7-5-,10-8-;
InChIKeyCDNMFBDDSMZWJG-AGNMJYADSA-M
XLogP8.06
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.84
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(3Z,6Z,9Z)-14-methoxy-14-oxotetradeca-3,6,9-trienyl]-triphenylphosphanium;4-methylbenzenesulfonate with MolForge

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Related Compounds

methyl 20-(4-methylphenyl)sulfonyloxyicosa-5,8,11,14-tetraenoate
CID 85129707
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
(4-methoxy-4-oxobutyl)-triphenylphosphanium
CID 11015715
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
dodecyl(triphenyl)phosphanium;4-methylbenzenesulfonate
CID 19831349
(3-methoxy-3-oxopropyl)-triphenylphosphanium
CID 6332300
(5Z,8Z,11Z,14Z)-19-methoxy-19-oxononadeca-5,8,11,14-tetraenoic acid
CID 172653541
3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate
CID 25137222
methyl 8-phenyloct-5-enoate
CID 54063432
methyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate
CID 139616765
methyl (5Z,8Z,10S,11S,12R,14Z)-10,11-dihydroxy-12-(4-methylphenyl)sulfonyloxyicosa-5,8,14-trienoate
CID 10346674
sodium;3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate;hydrobromide
CID 158929034

Frequently Asked Questions

What is the IUPAC name of [(3Z,6Z,9Z)-14-methoxy-14-oxotetradeca-3,6,9-trienyl]-triphenylphosphanium;4-methylbenzenesulfonate?
The IUPAC name of [(3Z,6Z,9Z)-14-methoxy-14-oxotetradeca-3,6,9-trienyl]-triphenylphosphanium;4-methylbenzenesulfonate (CID 10723113) is [(3Z,6Z,9Z)-14-methoxy-14-oxotetradeca-3,6,9-trienyl]-triphenylphosphanium;4-methylbenzenesulfonate.
What is the SMILES notation for [(3Z,6Z,9Z)-14-methoxy-14-oxotetradeca-3,6,9-trienyl]-triphenylphosphanium;4-methylbenzenesulfonate?
The canonical SMILES for [(3Z,6Z,9Z)-14-methoxy-14-oxotetradeca-3,6,9-trienyl]-triphenylphosphanium;4-methylbenzenesulfonate is COC(=O)CCC/C=C\C/C=C\C/C=C\CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of [(3Z,6Z,9Z)-14-methoxy-14-oxotetradeca-3,6,9-trienyl]-triphenylphosphanium;4-methylbenzenesulfonate?
The InChIKey is CDNMFBDDSMZWJG-AGNMJYADSA-M. The full InChI is InChI=1S/C33H38O2P.C7H8O3S/c1-35-33(34)28-20-9-7-5-3-2-4-6-8-10-21-29-36(30-22-14-11-15-23-30,31-24-16-12-17-25-31)32-26-18-13-19-27-32;1-6-2-4-7(5-3-6)11(8,9)10/h2,4-5,7-8,10-19,22-27H,3,6,9,20-21,28-29H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b4-2-,7-5-,10-8-;.
What are the key properties of [(3Z,6Z,9Z)-14-methoxy-14-oxotetradeca-3,6,9-trienyl]-triphenylphosphanium;4-methylbenzenesulfonate?
[(3Z,6Z,9Z)-14-methoxy-14-oxotetradeca-3,6,9-trienyl]-triphenylphosphanium;4-methylbenzenesulfonate has a molecular weight of 668.84 g/mol, XLogP of 8.06, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,6Z,9Z)-14-methoxy-14-oxotetradeca-3,6,9-trienyl]-triphenylphosphanium;4-methylbenzenesulfonate is sourced from PubChem (CID 10723113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).