1,4-difluoro-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethylsulfonylmethyl)cyclobutyl]benzene

C20H16F8O4S2 — CID 58150200

IUPAC1,4-difluoro-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethylsulfonylmethyl)cyclobutyl]benzene
SMILESCC1(CS(=O)(=O)C(F)(F)F)CC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H16F8O4S2/c1-17(11-33(29,30)20(26,27)28)9-18(10-17,15-8-13(21)4-7-16(15)22)34(31,32)14-5-2-12(3-6-14)19(23,24)25/h2-8H,9-11H2,1H3
InChIKeyLPVVDAVPLPYYLE-UHFFFAOYSA-N
MW536.46 g/mol
LogP5.39
Rot. Bonds5

About 1,4-difluoro-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethylsulfonylmethyl)cyclobutyl]benzene

1,4-difluoro-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethylsulfonylmethyl)cyclobutyl]benzene (PubChem CID 58150200) has the molecular formula C20H16F8O4S2 and a molecular weight of 536.46 g/mol. Its IUPAC name is 1,4-difluoro-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethylsulfonylmethyl)cyclobutyl]benzene.

Molecular Properties

Compound Name1,4-difluoro-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethylsulfonylmethyl)cyclobutyl]benzene
PubChem CID58150200
Molecular FormulaC20H16F8O4S2
Molecular Weight536.46 g/mol
Exact Mass536.04
IUPAC Name1,4-difluoro-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethylsulfonylmethyl)cyclobutyl]benzene
SMILESCC1(CS(=O)(=O)C(F)(F)F)CC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H16F8O4S2/c1-17(11-33(29,30)20(26,27)28)9-18(10-17,15-8-13(21)4-7-16(15)22)34(31,32)14-5-2-12(3-6-14)19(23,24)25/h2-8H,9-11H2,1H3
InChIKeyLPVVDAVPLPYYLE-UHFFFAOYSA-N
XLogP5.39
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.46
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-difluoro-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethylsulfonylmethyl)cyclobutyl]benzene?
The IUPAC name of 1,4-difluoro-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethylsulfonylmethyl)cyclobutyl]benzene (CID 58150200) is 1,4-difluoro-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethylsulfonylmethyl)cyclobutyl]benzene.
What is the SMILES notation for 1,4-difluoro-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethylsulfonylmethyl)cyclobutyl]benzene?
The canonical SMILES for 1,4-difluoro-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethylsulfonylmethyl)cyclobutyl]benzene is CC1(CS(=O)(=O)C(F)(F)F)CC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1,4-difluoro-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethylsulfonylmethyl)cyclobutyl]benzene?
The InChIKey is LPVVDAVPLPYYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F8O4S2/c1-17(11-33(29,30)20(26,27)28)9-18(10-17,15-8-13(21)4-7-16(15)22)34(31,32)14-5-2-12(3-6-14)19(23,24)25/h2-8H,9-11H2,1H3.
What are the key properties of 1,4-difluoro-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethylsulfonylmethyl)cyclobutyl]benzene?
1,4-difluoro-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethylsulfonylmethyl)cyclobutyl]benzene has a molecular weight of 536.46 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluoro-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethylsulfonylmethyl)cyclobutyl]benzene is sourced from PubChem (CID 58150200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).