2,4-dichloro-1-[4-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfonyl]phenyl]benzene

C22H17Cl2F3O2S — CID 58378884

IUPAC2,4-dichloro-1-[4-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfonyl]phenyl]benzene
SMILESCC(c1cccc(CS(=O)(=O)c2ccc(-c3ccc(Cl)cc3Cl)cc2)c1)C(F)(F)F
InChIInChI=1S/C22H17Cl2F3O2S/c1-14(22(25,26)27)17-4-2-3-15(11-17)13-30(28,29)19-8-5-16(6-9-19)20-10-7-18(23)12-21(20)24/h2-12,14H,13H2,1H3
InChIKeyZGTGRQSXSMLGON-UHFFFAOYSA-N
MW473.34 g/mol
LogP7.30
Rot. Bonds5

About 2,4-dichloro-1-[4-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfonyl]phenyl]benzene

2,4-dichloro-1-[4-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfonyl]phenyl]benzene (PubChem CID 58378884) has the molecular formula C22H17Cl2F3O2S and a molecular weight of 473.34 g/mol. Its IUPAC name is 2,4-dichloro-1-[4-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfonyl]phenyl]benzene.

Molecular Properties

Compound Name2,4-dichloro-1-[4-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfonyl]phenyl]benzene
PubChem CID58378884
Molecular FormulaC22H17Cl2F3O2S
Molecular Weight473.34 g/mol
Exact Mass472.03
IUPAC Name2,4-dichloro-1-[4-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfonyl]phenyl]benzene
SMILESCC(c1cccc(CS(=O)(=O)c2ccc(-c3ccc(Cl)cc3Cl)cc2)c1)C(F)(F)F
InChIInChI=1S/C22H17Cl2F3O2S/c1-14(22(25,26)27)17-4-2-3-15(11-17)13-30(28,29)19-8-5-16(6-9-19)20-10-7-18(23)12-21(20)24/h2-12,14H,13H2,1H3
InChIKeyZGTGRQSXSMLGON-UHFFFAOYSA-N
XLogP7.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.34
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-1-[4-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfonyl]phenyl]benzene?
The IUPAC name of 2,4-dichloro-1-[4-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfonyl]phenyl]benzene (CID 58378884) is 2,4-dichloro-1-[4-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfonyl]phenyl]benzene.
What is the SMILES notation for 2,4-dichloro-1-[4-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfonyl]phenyl]benzene?
The canonical SMILES for 2,4-dichloro-1-[4-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfonyl]phenyl]benzene is CC(c1cccc(CS(=O)(=O)c2ccc(-c3ccc(Cl)cc3Cl)cc2)c1)C(F)(F)F.
What is the InChIKey of 2,4-dichloro-1-[4-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfonyl]phenyl]benzene?
The InChIKey is ZGTGRQSXSMLGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3O2S/c1-14(22(25,26)27)17-4-2-3-15(11-17)13-30(28,29)19-8-5-16(6-9-19)20-10-7-18(23)12-21(20)24/h2-12,14H,13H2,1H3.
What are the key properties of 2,4-dichloro-1-[4-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfonyl]phenyl]benzene?
2,4-dichloro-1-[4-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfonyl]phenyl]benzene has a molecular weight of 473.34 g/mol, XLogP of 7.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1-[4-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfonyl]phenyl]benzene is sourced from PubChem (CID 58378884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).