(2S)-2-[4-(2-ethylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol

C34H34F6O6S2 — CID 157142220

IUPAC(2S)-2-[4-(2-ethylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol
SMILESCCc1ccccc1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1.CCc1ccccc1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/2C17H17F3O3S/c2*1-3-12-6-4-5-7-15(12)24(22,23)14-10-8-13(9-11-14)16(2,21)17(18,19)20/h2*4-11,21H,3H2,1-2H3/t2*16-/m00/s1
InChIKeyAKHWMKXWDZYKTD-QSZVZPBDSA-N
MW716.76 g/mol
LogP7.70
Rot. Bonds8

About (2S)-2-[4-(2-ethylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol

(2S)-2-[4-(2-ethylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 157142220) has the molecular formula C34H34F6O6S2 and a molecular weight of 716.76 g/mol. Its IUPAC name is (2S)-2-[4-(2-ethylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-2-[4-(2-ethylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID157142220
Molecular FormulaC34H34F6O6S2
Molecular Weight716.76 g/mol
Exact Mass716.17
IUPAC Name(2S)-2-[4-(2-ethylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol
SMILESCCc1ccccc1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1.CCc1ccccc1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/2C17H17F3O3S/c2*1-3-12-6-4-5-7-15(12)24(22,23)14-10-8-13(9-11-14)16(2,21)17(18,19)20/h2*4-11,21H,3H2,1-2H3/t2*16-/m00/s1
InChIKeyAKHWMKXWDZYKTD-QSZVZPBDSA-N
XLogP7.70
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.76
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-ethylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-2-[4-(2-ethylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol (CID 157142220) is (2S)-2-[4-(2-ethylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-2-[4-(2-ethylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-2-[4-(2-ethylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol is CCc1ccccc1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1.CCc1ccccc1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-[4-(2-ethylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is AKHWMKXWDZYKTD-QSZVZPBDSA-N. The full InChI is InChI=1S/2C17H17F3O3S/c2*1-3-12-6-4-5-7-15(12)24(22,23)14-10-8-13(9-11-14)16(2,21)17(18,19)20/h2*4-11,21H,3H2,1-2H3/t2*16-/m00/s1.
What are the key properties of (2S)-2-[4-(2-ethylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol?
(2S)-2-[4-(2-ethylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 716.76 g/mol, XLogP of 7.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-ethylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 157142220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).