1-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(4-methylsulfinylphenyl)cyclobutyl]-4-methylsulfinylbenzene

C18H14F6O2S2 — CID 10433361

IUPAC1-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(4-methylsulfinylphenyl)cyclobutyl]-4-methylsulfinylbenzene
SMILESCS(=O)c1ccc([C@]2(F)C(F)(F)C(F)(F)[C@@]2(F)c2ccc(S(C)=O)cc2)cc1
InChIInChI=1S/C18H14F6O2S2/c1-27(25)13-7-3-11(4-8-13)15(19)16(20,18(23,24)17(15,21)22)12-5-9-14(10-6-12)28(2)26/h3-10H,1-2H3/t15-,16-,27?,28?/m1/s1
InChIKeyMWGLLFLKYRPQBU-OBIRYBJYSA-N
MW440.43 g/mol
LogP4.48
Rot. Bonds4

About 1-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(4-methylsulfinylphenyl)cyclobutyl]-4-methylsulfinylbenzene

1-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(4-methylsulfinylphenyl)cyclobutyl]-4-methylsulfinylbenzene (PubChem CID 10433361) has the molecular formula C18H14F6O2S2 and a molecular weight of 440.43 g/mol. Its IUPAC name is 1-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(4-methylsulfinylphenyl)cyclobutyl]-4-methylsulfinylbenzene.

Molecular Properties

Compound Name1-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(4-methylsulfinylphenyl)cyclobutyl]-4-methylsulfinylbenzene
PubChem CID10433361
Molecular FormulaC18H14F6O2S2
Molecular Weight440.43 g/mol
Exact Mass440.03
IUPAC Name1-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(4-methylsulfinylphenyl)cyclobutyl]-4-methylsulfinylbenzene
SMILESCS(=O)c1ccc([C@]2(F)C(F)(F)C(F)(F)[C@@]2(F)c2ccc(S(C)=O)cc2)cc1
InChIInChI=1S/C18H14F6O2S2/c1-27(25)13-7-3-11(4-8-13)15(19)16(20,18(23,24)17(15,21)22)12-5-9-14(10-6-12)28(2)26/h3-10H,1-2H3/t15-,16-,27?,28?/m1/s1
InChIKeyMWGLLFLKYRPQBU-OBIRYBJYSA-N
XLogP4.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(4-methylsulfinylphenyl)cyclobutyl]-4-methylsulfinylbenzene?
The IUPAC name of 1-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(4-methylsulfinylphenyl)cyclobutyl]-4-methylsulfinylbenzene (CID 10433361) is 1-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(4-methylsulfinylphenyl)cyclobutyl]-4-methylsulfinylbenzene.
What is the SMILES notation for 1-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(4-methylsulfinylphenyl)cyclobutyl]-4-methylsulfinylbenzene?
The canonical SMILES for 1-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(4-methylsulfinylphenyl)cyclobutyl]-4-methylsulfinylbenzene is CS(=O)c1ccc([C@]2(F)C(F)(F)C(F)(F)[C@@]2(F)c2ccc(S(C)=O)cc2)cc1.
What is the InChIKey of 1-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(4-methylsulfinylphenyl)cyclobutyl]-4-methylsulfinylbenzene?
The InChIKey is MWGLLFLKYRPQBU-OBIRYBJYSA-N. The full InChI is InChI=1S/C18H14F6O2S2/c1-27(25)13-7-3-11(4-8-13)15(19)16(20,18(23,24)17(15,21)22)12-5-9-14(10-6-12)28(2)26/h3-10H,1-2H3/t15-,16-,27?,28?/m1/s1.
What are the key properties of 1-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(4-methylsulfinylphenyl)cyclobutyl]-4-methylsulfinylbenzene?
1-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(4-methylsulfinylphenyl)cyclobutyl]-4-methylsulfinylbenzene has a molecular weight of 440.43 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(4-methylsulfinylphenyl)cyclobutyl]-4-methylsulfinylbenzene is sourced from PubChem (CID 10433361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).