(E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-ol

C21H26O2S — CID 134884601

IUPAC(E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-ol
SMILESCCCC/C=C(\C(O)CCc1ccccc1)S(=O)c1ccccc1
InChIInChI=1S/C21H26O2S/c1-2-3-6-15-21(24(23)19-13-9-5-10-14-19)20(22)17-16-18-11-7-4-8-12-18/h4-5,7-15,20,22H,2-3,6,16-17H2,1H3/b21-15+
InChIKeyQFLFMOVQIOQTNL-RCCKNPSSSA-N
MW342.50 g/mol
LogP4.86
Rot. Bonds9

About (E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-ol

(E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-ol (PubChem CID 134884601) has the molecular formula C21H26O2S and a molecular weight of 342.50 g/mol. Its IUPAC name is (E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-ol.

Molecular Properties

Compound Name(E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-ol
PubChem CID134884601
Molecular FormulaC21H26O2S
Molecular Weight342.50 g/mol
Exact Mass342.17
IUPAC Name(E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-ol
SMILESCCCC/C=C(\C(O)CCc1ccccc1)S(=O)c1ccccc1
InChIInChI=1S/C21H26O2S/c1-2-3-6-15-21(24(23)19-13-9-5-10-14-19)20(22)17-16-18-11-7-4-8-12-18/h4-5,7-15,20,22H,2-3,6,16-17H2,1H3/b21-15+
InChIKeyQFLFMOVQIOQTNL-RCCKNPSSSA-N
XLogP4.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-(1-hydroxy-3-phenylpropyl)hept-2-enoate
CID 132595570
(Z,1S)-2-(4-methylphenyl)sulfinyl-1-phenylhept-2-en-1-ol
CID 101210456
3-hydroxy-1-phenylnonan-4-one
CID 135039078
(E)-1-phenyl-4-pyridin-4-ylundec-4-en-3-ol
CID 10426371
1-phenylheptan-3-ol
CID 10420110
(4Z)-1-phenyl-4-(phenylselenonylmethylidene)tetradecan-3-ol
CID 134931871
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
(Z)-4-chloro-1-phenyltridec-3-en-5-ol
CID 11185938
(3S)-4-ethyl-1-phenylhexa-4,5-dien-3-ol
CID 102158712
[(3E)-octa-1,3-dien-2-yl]sulfinylbenzene
CID 46928436
N,2-dihydroxy-4-phenylbutanamide
CID 11458241
(E)-1-phenyldodec-5-en-3-ol
CID 15370002

Frequently Asked Questions

What is the IUPAC name of (E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-ol?
The IUPAC name of (E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-ol (CID 134884601) is (E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-ol.
What is the SMILES notation for (E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-ol?
The canonical SMILES for (E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-ol is CCCC/C=C(\C(O)CCc1ccccc1)S(=O)c1ccccc1.
What is the InChIKey of (E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-ol?
The InChIKey is QFLFMOVQIOQTNL-RCCKNPSSSA-N. The full InChI is InChI=1S/C21H26O2S/c1-2-3-6-15-21(24(23)19-13-9-5-10-14-19)20(22)17-16-18-11-7-4-8-12-18/h4-5,7-15,20,22H,2-3,6,16-17H2,1H3/b21-15+.
What are the key properties of (E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-ol?
(E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-ol has a molecular weight of 342.50 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-ol is sourced from PubChem (CID 134884601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).