1-fluoro-3-[(3-fluorophenyl)sulfanylmethylsulfanyl]benzene;1-fluoro-3-[(3-fluorophenyl)sulfonylmethylsulfonyl]benzene

C26H20F4O4S4 — CID 160960223

IUPAC1-fluoro-3-[(3-fluorophenyl)sulfanylmethylsulfanyl]benzene;1-fluoro-3-[(3-fluorophenyl)sulfonylmethylsulfonyl]benzene
SMILESFc1cccc(SCSc2cccc(F)c2)c1.O=S(=O)(CS(=O)(=O)c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C13H10F2O4S2.C13H10F2S2/c14-10-3-1-5-12(7-10)20(16,17)9-21(18,19)13-6-2-4-11(15)8-13;14-10-3-1-5-12(7-10)16-9-17-13-6-2-4-11(15)8-13/h1-8H,9H2;1-8H,9H2
InChIKeySWXMMZOSVVGRPA-UHFFFAOYSA-N
MW600.70 g/mol
LogP6.98
Rot. Bonds8

About 1-fluoro-3-[(3-fluorophenyl)sulfanylmethylsulfanyl]benzene;1-fluoro-3-[(3-fluorophenyl)sulfonylmethylsulfonyl]benzene

1-fluoro-3-[(3-fluorophenyl)sulfanylmethylsulfanyl]benzene;1-fluoro-3-[(3-fluorophenyl)sulfonylmethylsulfonyl]benzene (PubChem CID 160960223) has the molecular formula C26H20F4O4S4 and a molecular weight of 600.70 g/mol. Its IUPAC name is 1-fluoro-3-[(3-fluorophenyl)sulfanylmethylsulfanyl]benzene;1-fluoro-3-[(3-fluorophenyl)sulfonylmethylsulfonyl]benzene.

Molecular Properties

Compound Name1-fluoro-3-[(3-fluorophenyl)sulfanylmethylsulfanyl]benzene;1-fluoro-3-[(3-fluorophenyl)sulfonylmethylsulfonyl]benzene
PubChem CID160960223
Molecular FormulaC26H20F4O4S4
Molecular Weight600.70 g/mol
Exact Mass600.02
IUPAC Name1-fluoro-3-[(3-fluorophenyl)sulfanylmethylsulfanyl]benzene;1-fluoro-3-[(3-fluorophenyl)sulfonylmethylsulfonyl]benzene
SMILESFc1cccc(SCSc2cccc(F)c2)c1.O=S(=O)(CS(=O)(=O)c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C13H10F2O4S2.C13H10F2S2/c14-10-3-1-5-12(7-10)20(16,17)9-21(18,19)13-6-2-4-11(15)8-13;14-10-3-1-5-12(7-10)16-9-17-13-6-2-4-11(15)8-13/h1-8H,9H2;1-8H,9H2
InChIKeySWXMMZOSVVGRPA-UHFFFAOYSA-N
XLogP6.98
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.70
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 163495375
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3-(3-fluorophenyl)sulfonylpropane-1,2-diol
CID 111969337
1-fluoro-3-prop-2-enylsulfanylbenzene
CID 91656198
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3-(3-fluorophenyl)sulfanylpropan-1-amine
CID 70244905
2-(3-fluorophenyl)sulfonyl-1-(4-hydroxyphenyl)ethanone
CID 106584676
1-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzene
CID 91657412
1,2-difluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzene
CID 91657909
ethyl 3-fluorobenzenesulfonate
CID 15066297
3-fluoro-N,N-diphenylbenzenesulfonamide
CID 23881981

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[(3-fluorophenyl)sulfanylmethylsulfanyl]benzene;1-fluoro-3-[(3-fluorophenyl)sulfonylmethylsulfonyl]benzene?
The IUPAC name of 1-fluoro-3-[(3-fluorophenyl)sulfanylmethylsulfanyl]benzene;1-fluoro-3-[(3-fluorophenyl)sulfonylmethylsulfonyl]benzene (CID 160960223) is 1-fluoro-3-[(3-fluorophenyl)sulfanylmethylsulfanyl]benzene;1-fluoro-3-[(3-fluorophenyl)sulfonylmethylsulfonyl]benzene.
What is the SMILES notation for 1-fluoro-3-[(3-fluorophenyl)sulfanylmethylsulfanyl]benzene;1-fluoro-3-[(3-fluorophenyl)sulfonylmethylsulfonyl]benzene?
The canonical SMILES for 1-fluoro-3-[(3-fluorophenyl)sulfanylmethylsulfanyl]benzene;1-fluoro-3-[(3-fluorophenyl)sulfonylmethylsulfonyl]benzene is Fc1cccc(SCSc2cccc(F)c2)c1.O=S(=O)(CS(=O)(=O)c1cccc(F)c1)c1cccc(F)c1.
What is the InChIKey of 1-fluoro-3-[(3-fluorophenyl)sulfanylmethylsulfanyl]benzene;1-fluoro-3-[(3-fluorophenyl)sulfonylmethylsulfonyl]benzene?
The InChIKey is SWXMMZOSVVGRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2O4S2.C13H10F2S2/c14-10-3-1-5-12(7-10)20(16,17)9-21(18,19)13-6-2-4-11(15)8-13;14-10-3-1-5-12(7-10)16-9-17-13-6-2-4-11(15)8-13/h1-8H,9H2;1-8H,9H2.
What are the key properties of 1-fluoro-3-[(3-fluorophenyl)sulfanylmethylsulfanyl]benzene;1-fluoro-3-[(3-fluorophenyl)sulfonylmethylsulfonyl]benzene?
1-fluoro-3-[(3-fluorophenyl)sulfanylmethylsulfanyl]benzene;1-fluoro-3-[(3-fluorophenyl)sulfonylmethylsulfonyl]benzene has a molecular weight of 600.70 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[(3-fluorophenyl)sulfanylmethylsulfanyl]benzene;1-fluoro-3-[(3-fluorophenyl)sulfonylmethylsulfonyl]benzene is sourced from PubChem (CID 160960223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).