1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]benzene

C32H35F5O3S — CID 15340724

IUPAC1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]benzene
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C32H35F5O3S/c1-2-29(25-13-6-3-7-14-25)30(26-15-8-4-9-16-26)27-17-19-28(20-18-27)40-22-10-5-11-23-41(38,39)24-12-21-31(33,34)32(35,36)37/h3-4,6-9,13-20H,2,5,10-12,21-24H2,1H3/b30-29-
InChIKeyHSLARLNCRDAIFJ-FLWNBWAVSA-N
MW594.69 g/mol
LogP9.00
Rot. Bonds15

About 1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]benzene

1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]benzene (PubChem CID 15340724) has the molecular formula C32H35F5O3S and a molecular weight of 594.69 g/mol. Its IUPAC name is 1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]benzene.

Molecular Properties

Compound Name1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]benzene
PubChem CID15340724
Molecular FormulaC32H35F5O3S
Molecular Weight594.69 g/mol
Exact Mass594.22
IUPAC Name1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]benzene
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C32H35F5O3S/c1-2-29(25-13-6-3-7-14-25)30(26-15-8-4-9-16-26)27-17-19-28(20-18-27)40-22-10-5-11-23-41(38,39)24-12-21-31(33,34)32(35,36)37/h3-4,6-9,13-20H,2,5,10-12,21-24H2,1H3/b30-29-
InChIKeyHSLARLNCRDAIFJ-FLWNBWAVSA-N
XLogP9.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(Benzyloxy)-4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}benzene
CID 146026050
7-(4-Benzyloxy-phenyl)-heptanesulfonyl fluoride
CID 25017344
7-(4-Benzyloxy-phenyl)-heptane-1-sulfonic acid methyl ester
CID 25017611
5-(4-Benzyloxy-phenyl)-pentanesulfonyl fluoride
CID 44128291
1-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylmethyl]-4-methoxybenzene
CID 9948470
US9771320, Example 133
CID 118220788
1-(7-Methylsulfonylheptyl)-4-phenylmethoxybenzene
CID 118855559
1,1,1-Trifluoro-3-[4-(4-phenylphenoxy)butylsulfanyl]propan-2-one
CID 44343095
1-Methoxy-4-(2-(4-(methylsulfonyl)phenyl)-1-phenylhex-1-enyl)benzene
CID 49864410
11-[1-(4-Methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylundecan-1-ol
CID 10391961
Benzene, 1-(((2-(4-ethoxyphenyl)-2-methylpropyl)thio)methyl)-3-phenoxy-
CID 3067199
2-{3-[([1,1'-Biphenyl]-2-yl)oxy]propane-1-sulfonyl}butane-1,4-diyl dimethanesulfonate
CID 316851

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]benzene?
The IUPAC name of 1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]benzene (CID 15340724) is 1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]benzene.
What is the SMILES notation for 1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]benzene?
The canonical SMILES for 1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]benzene is CC/C(=C(\c1ccccc1)c1ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of 1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]benzene?
The InChIKey is HSLARLNCRDAIFJ-FLWNBWAVSA-N. The full InChI is InChI=1S/C32H35F5O3S/c1-2-29(25-13-6-3-7-14-25)30(26-15-8-4-9-16-26)27-17-19-28(20-18-27)40-22-10-5-11-23-41(38,39)24-12-21-31(33,34)32(35,36)37/h3-4,6-9,13-20H,2,5,10-12,21-24H2,1H3/b30-29-.
What are the key properties of 1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]benzene?
1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]benzene has a molecular weight of 594.69 g/mol, XLogP of 9.00, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]benzene is sourced from PubChem (CID 15340724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).