2-methyl-3-[2-(4-propan-2-ylphenyl)sulfanyl-5-(trifluoromethoxy)phenyl]sulfonylfuran

C21H19F3O4S2 — CID 142945804

IUPAC2-methyl-3-[2-(4-propan-2-ylphenyl)sulfanyl-5-(trifluoromethoxy)phenyl]sulfonylfuran
SMILESCc1occc1S(=O)(=O)c1cc(OC(F)(F)F)ccc1Sc1ccc(C(C)C)cc1
InChIInChI=1S/C21H19F3O4S2/c1-13(2)15-4-7-17(8-5-15)29-18-9-6-16(28-21(22,23)24)12-20(18)30(25,26)19-10-11-27-14(19)3/h4-13H,1-3H3
InChIKeyGZJMOVGUMFLIBO-UHFFFAOYSA-N
MW456.51 g/mol
LogP6.59
Rot. Bonds6

About 2-methyl-3-[2-(4-propan-2-ylphenyl)sulfanyl-5-(trifluoromethoxy)phenyl]sulfonylfuran

2-methyl-3-[2-(4-propan-2-ylphenyl)sulfanyl-5-(trifluoromethoxy)phenyl]sulfonylfuran (PubChem CID 142945804) has the molecular formula C21H19F3O4S2 and a molecular weight of 456.51 g/mol. Its IUPAC name is 2-methyl-3-[2-(4-propan-2-ylphenyl)sulfanyl-5-(trifluoromethoxy)phenyl]sulfonylfuran.

Molecular Properties

Compound Name2-methyl-3-[2-(4-propan-2-ylphenyl)sulfanyl-5-(trifluoromethoxy)phenyl]sulfonylfuran
PubChem CID142945804
Molecular FormulaC21H19F3O4S2
Molecular Weight456.51 g/mol
Exact Mass456.07
IUPAC Name2-methyl-3-[2-(4-propan-2-ylphenyl)sulfanyl-5-(trifluoromethoxy)phenyl]sulfonylfuran
SMILESCc1occc1S(=O)(=O)c1cc(OC(F)(F)F)ccc1Sc1ccc(C(C)C)cc1
InChIInChI=1S/C21H19F3O4S2/c1-13(2)15-4-7-17(8-5-15)29-18-9-6-16(28-21(22,23)24)12-20(18)30(25,26)19-10-11-27-14(19)3/h4-13H,1-3H3
InChIKeyGZJMOVGUMFLIBO-UHFFFAOYSA-N
XLogP6.59
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-propan-2-ylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 58007995
2-(2-fluorophenyl)sulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-4-(trifluoromethoxy)benzene
CID 10345941
1-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethoxy)phenyl]sulfonylphenyl]piperazine
CID 59127290
N-[2-iodo-4-(trifluoromethoxy)phenyl]-4-propan-2-ylbenzenesulfonamide
CID 70663020
(R)-(4-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171239714
1-[2-methyl-1-(4-propan-2-ylphenyl)propan-2-yl]-4-(trifluoromethoxy)benzene
CID 146530214
(1S)-1-[4-(2-methylfuran-3-yl)sulfanylphenyl]ethanamine
CID 107780668
1-(4-tert-butylphenyl)sulfanyl-4-(4-propan-2-ylphenoxy)benzene
CID 167298783
(2-methylfuran-3-yl)-[3-(trifluoromethoxy)phenyl]methanamine
CID 104789761
(1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol
CID 28974994
3-propan-2-yl-5-(trifluoromethoxy)phenol
CID 170367296
2-methyl-1-propan-2-yl-4-(trifluoromethoxy)benzene
CID 59734586

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(4-propan-2-ylphenyl)sulfanyl-5-(trifluoromethoxy)phenyl]sulfonylfuran?
The IUPAC name of 2-methyl-3-[2-(4-propan-2-ylphenyl)sulfanyl-5-(trifluoromethoxy)phenyl]sulfonylfuran (CID 142945804) is 2-methyl-3-[2-(4-propan-2-ylphenyl)sulfanyl-5-(trifluoromethoxy)phenyl]sulfonylfuran.
What is the SMILES notation for 2-methyl-3-[2-(4-propan-2-ylphenyl)sulfanyl-5-(trifluoromethoxy)phenyl]sulfonylfuran?
The canonical SMILES for 2-methyl-3-[2-(4-propan-2-ylphenyl)sulfanyl-5-(trifluoromethoxy)phenyl]sulfonylfuran is Cc1occc1S(=O)(=O)c1cc(OC(F)(F)F)ccc1Sc1ccc(C(C)C)cc1.
What is the InChIKey of 2-methyl-3-[2-(4-propan-2-ylphenyl)sulfanyl-5-(trifluoromethoxy)phenyl]sulfonylfuran?
The InChIKey is GZJMOVGUMFLIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3O4S2/c1-13(2)15-4-7-17(8-5-15)29-18-9-6-16(28-21(22,23)24)12-20(18)30(25,26)19-10-11-27-14(19)3/h4-13H,1-3H3.
What are the key properties of 2-methyl-3-[2-(4-propan-2-ylphenyl)sulfanyl-5-(trifluoromethoxy)phenyl]sulfonylfuran?
2-methyl-3-[2-(4-propan-2-ylphenyl)sulfanyl-5-(trifluoromethoxy)phenyl]sulfonylfuran has a molecular weight of 456.51 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(4-propan-2-ylphenyl)sulfanyl-5-(trifluoromethoxy)phenyl]sulfonylfuran is sourced from PubChem (CID 142945804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).