4-[2-[4-(benzenesulfonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol

C21H14F6O3S — CID 21200932

IUPAC4-[2-[4-(benzenesulfonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
SMILESO=S(=O)(c1ccccc1)c1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H14F6O3S/c22-20(23,24)19(21(25,26)27,14-6-10-16(28)11-7-14)15-8-12-18(13-9-15)31(29,30)17-4-2-1-3-5-17/h1-13,28H
InChIKeyBTBCGSJQQAPLEK-UHFFFAOYSA-N
MW460.40 g/mol
LogP5.64
Rot. Bonds4

About 4-[2-[4-(benzenesulfonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol

4-[2-[4-(benzenesulfonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol (PubChem CID 21200932) has the molecular formula C21H14F6O3S and a molecular weight of 460.40 g/mol. Its IUPAC name is 4-[2-[4-(benzenesulfonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol.

Molecular Properties

Compound Name4-[2-[4-(benzenesulfonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
PubChem CID21200932
Molecular FormulaC21H14F6O3S
Molecular Weight460.40 g/mol
Exact Mass460.06
IUPAC Name4-[2-[4-(benzenesulfonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
SMILESO=S(=O)(c1ccccc1)c1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H14F6O3S/c22-20(23,24)19(21(25,26)27,14-6-10-16(28)11-7-14)15-8-12-18(13-9-15)31(29,30)17-4-2-1-3-5-17/h1-13,28H
InChIKeyBTBCGSJQQAPLEK-UHFFFAOYSA-N
XLogP5.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.40
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(benzenesulfonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol?
The IUPAC name of 4-[2-[4-(benzenesulfonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol (CID 21200932) is 4-[2-[4-(benzenesulfonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol.
What is the SMILES notation for 4-[2-[4-(benzenesulfonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol?
The canonical SMILES for 4-[2-[4-(benzenesulfonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol is O=S(=O)(c1ccccc1)c1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-[2-[4-(benzenesulfonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol?
The InChIKey is BTBCGSJQQAPLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6O3S/c22-20(23,24)19(21(25,26)27,14-6-10-16(28)11-7-14)15-8-12-18(13-9-15)31(29,30)17-4-2-1-3-5-17/h1-13,28H.
What are the key properties of 4-[2-[4-(benzenesulfonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol?
4-[2-[4-(benzenesulfonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol has a molecular weight of 460.40 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(benzenesulfonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol is sourced from PubChem (CID 21200932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).