1-[(E)-1-fluoro-3-phenylmethoxyprop-1-enyl]sulfinyl-4-methylbenzene

C17H17FO2S — CID 5325484

IUPAC1-[(E)-1-fluoro-3-phenylmethoxyprop-1-enyl]sulfinyl-4-methylbenzene
SMILESCc1ccc(S(=O)/C(F)=C/COCc2ccccc2)cc1
InChIInChI=1S/C17H17FO2S/c1-14-7-9-16(10-8-14)21(19)17(18)11-12-20-13-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3/b17-11+
InChIKeyYFGXJTYNLNXOEZ-GZTJUZNOSA-N
MW304.39 g/mol
LogP4.13
Rot. Bonds6

About 1-[(E)-1-fluoro-3-phenylmethoxyprop-1-enyl]sulfinyl-4-methylbenzene

1-[(E)-1-fluoro-3-phenylmethoxyprop-1-enyl]sulfinyl-4-methylbenzene (PubChem CID 5325484) has the molecular formula C17H17FO2S and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[(E)-1-fluoro-3-phenylmethoxyprop-1-enyl]sulfinyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(E)-1-fluoro-3-phenylmethoxyprop-1-enyl]sulfinyl-4-methylbenzene
PubChem CID5325484
Molecular FormulaC17H17FO2S
Molecular Weight304.39 g/mol
Exact Mass304.09
IUPAC Name1-[(E)-1-fluoro-3-phenylmethoxyprop-1-enyl]sulfinyl-4-methylbenzene
SMILESCc1ccc(S(=O)/C(F)=C/COCc2ccccc2)cc1
InChIInChI=1S/C17H17FO2S/c1-14-7-9-16(10-8-14)21(19)17(18)11-12-20-13-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3/b17-11+
InChIKeyYFGXJTYNLNXOEZ-GZTJUZNOSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
3-Methoxy-3-(4-methylsulfonylphenyl)-1,2-dioxaspiro[5.5]undec-4-ene
CID 10520987
1-Methoxymethyl-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10405126
Benzyl S-phenyl thiocarbonate
CID 3653998
1-(4-Fluorophenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol
CID 56968616
2-Fluorobenzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 2221601
(4-Methylsulfanylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24325396
1-methyl-4-[(E)-3-phenylmethoxyprop-1-enyl]sulfonylbenzene
CID 101696273
(2-Fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 15006307
2-(Benzyloxy)ethyl 4-methylbenzenesulfonate
CID 561375
3-(Benzyloxy)propyl 4-methylbenzene-1-sulfonate
CID 11151365

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-fluoro-3-phenylmethoxyprop-1-enyl]sulfinyl-4-methylbenzene?
The IUPAC name of 1-[(E)-1-fluoro-3-phenylmethoxyprop-1-enyl]sulfinyl-4-methylbenzene (CID 5325484) is 1-[(E)-1-fluoro-3-phenylmethoxyprop-1-enyl]sulfinyl-4-methylbenzene.
What is the SMILES notation for 1-[(E)-1-fluoro-3-phenylmethoxyprop-1-enyl]sulfinyl-4-methylbenzene?
The canonical SMILES for 1-[(E)-1-fluoro-3-phenylmethoxyprop-1-enyl]sulfinyl-4-methylbenzene is Cc1ccc(S(=O)/C(F)=C/COCc2ccccc2)cc1.
What is the InChIKey of 1-[(E)-1-fluoro-3-phenylmethoxyprop-1-enyl]sulfinyl-4-methylbenzene?
The InChIKey is YFGXJTYNLNXOEZ-GZTJUZNOSA-N. The full InChI is InChI=1S/C17H17FO2S/c1-14-7-9-16(10-8-14)21(19)17(18)11-12-20-13-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3/b17-11+.
What are the key properties of 1-[(E)-1-fluoro-3-phenylmethoxyprop-1-enyl]sulfinyl-4-methylbenzene?
1-[(E)-1-fluoro-3-phenylmethoxyprop-1-enyl]sulfinyl-4-methylbenzene has a molecular weight of 304.39 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-fluoro-3-phenylmethoxyprop-1-enyl]sulfinyl-4-methylbenzene is sourced from PubChem (CID 5325484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).