1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-naphthalen-2-ylpropan-2-ol

C20H17F3O2S — CID 166447705

IUPAC1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-naphthalen-2-ylpropan-2-ol
SMILESCc1ccc(S(=O)CC(O)(c2ccc3ccccc3c2)C(F)(F)F)cc1
InChIInChI=1S/C20H17F3O2S/c1-14-6-10-18(11-7-14)26(25)13-19(24,20(21,22)23)17-9-8-15-4-2-3-5-16(15)12-17/h2-12,24H,13H2,1H3
InChIKeyMFZVHXMZDOUXAM-UHFFFAOYSA-N
MW378.42 g/mol
LogP4.71
Rot. Bonds4

About 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-naphthalen-2-ylpropan-2-ol

1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-naphthalen-2-ylpropan-2-ol (PubChem CID 166447705) has the molecular formula C20H17F3O2S and a molecular weight of 378.42 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-naphthalen-2-ylpropan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-naphthalen-2-ylpropan-2-ol
PubChem CID166447705
Molecular FormulaC20H17F3O2S
Molecular Weight378.42 g/mol
Exact Mass378.09
IUPAC Name1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-naphthalen-2-ylpropan-2-ol
SMILESCc1ccc(S(=O)CC(O)(c2ccc3ccccc3c2)C(F)(F)F)cc1
InChIInChI=1S/C20H17F3O2S/c1-14-6-10-18(11-7-14)26(25)13-19(24,20(21,22)23)17-9-8-15-4-2-3-5-16(15)12-17/h2-12,24H,13H2,1H3
InChIKeyMFZVHXMZDOUXAM-UHFFFAOYSA-N
XLogP4.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-naphthalen-2-ylpropan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-naphthalen-2-ylpropan-2-ol (CID 166447705) is 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-naphthalen-2-ylpropan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-naphthalen-2-ylpropan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-naphthalen-2-ylpropan-2-ol is Cc1ccc(S(=O)CC(O)(c2ccc3ccccc3c2)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-naphthalen-2-ylpropan-2-ol?
The InChIKey is MFZVHXMZDOUXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O2S/c1-14-6-10-18(11-7-14)26(25)13-19(24,20(21,22)23)17-9-8-15-4-2-3-5-16(15)12-17/h2-12,24H,13H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-naphthalen-2-ylpropan-2-ol?
1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-naphthalen-2-ylpropan-2-ol has a molecular weight of 378.42 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-naphthalen-2-ylpropan-2-ol is sourced from PubChem (CID 166447705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).