1-[(E)-3-benzylsulfanyl-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene

C17H17FO2S2 — CID 101142850

IUPAC1-[(E)-3-benzylsulfanyl-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C(F)/C=C/SCc2ccccc2)cc1
InChIInChI=1S/C17H17FO2S2/c1-14-7-9-16(10-8-14)22(19,20)17(18)11-12-21-13-15-5-3-2-4-6-15/h2-12,17H,13H2,1H3/b12-11+
InChIKeyKIBCAWKAVBTVKV-VAWYXSNFSA-N
MW336.45 g/mol
LogP4.51
Rot. Bonds6

About 1-[(E)-3-benzylsulfanyl-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene

1-[(E)-3-benzylsulfanyl-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene (PubChem CID 101142850) has the molecular formula C17H17FO2S2 and a molecular weight of 336.45 g/mol. Its IUPAC name is 1-[(E)-3-benzylsulfanyl-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(E)-3-benzylsulfanyl-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene
PubChem CID101142850
Molecular FormulaC17H17FO2S2
Molecular Weight336.45 g/mol
Exact Mass336.07
IUPAC Name1-[(E)-3-benzylsulfanyl-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C(F)/C=C/SCc2ccccc2)cc1
InChIInChI=1S/C17H17FO2S2/c1-14-7-9-16(10-8-14)22(19,20)17(18)11-12-21-13-15-5-3-2-4-6-15/h2-12,17H,13H2,1H3/b12-11+
InChIKeyKIBCAWKAVBTVKV-VAWYXSNFSA-N
XLogP4.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

SC-57666
CID 443373
Benzene, ((phenylmethyl)sulfonyl)-,
CID 76561
p-Tolyl sulfoxide
CID 15680
Benzene, 1-methyl-4-(phenylsulfonyl)-
CID 69497
Benzene, 1,1'-sulfonylbis(4-methyl-
CID 69030
Dibenzyl sulfone
CID 69282
S-Benzyl 4-methylbenzenesulfonothioate
CID 276623
Sulfone, allyl p-tolyl
CID 96276
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651
P-Tolyl vinyl sulfone
CID 79665
Phenyl trans-Styryl Sulfone
CID 736143
1-Tert-butyl-4-(ethenesulfonyl)benzene
CID 879322

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-benzylsulfanyl-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(E)-3-benzylsulfanyl-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene (CID 101142850) is 1-[(E)-3-benzylsulfanyl-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(E)-3-benzylsulfanyl-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(E)-3-benzylsulfanyl-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene is Cc1ccc(S(=O)(=O)C(F)/C=C/SCc2ccccc2)cc1.
What is the InChIKey of 1-[(E)-3-benzylsulfanyl-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene?
The InChIKey is KIBCAWKAVBTVKV-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H17FO2S2/c1-14-7-9-16(10-8-14)22(19,20)17(18)11-12-21-13-15-5-3-2-4-6-15/h2-12,17H,13H2,1H3/b12-11+.
What are the key properties of 1-[(E)-3-benzylsulfanyl-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene?
1-[(E)-3-benzylsulfanyl-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene has a molecular weight of 336.45 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-benzylsulfanyl-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 101142850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).