(2R)-1-benzylsulfonyl-3-[4-(trifluoromethoxy)phenoxy]propan-2-ol

C17H17F3O5S — CID 6975397

IUPAC(2R)-1-benzylsulfonyl-3-[4-(trifluoromethoxy)phenoxy]propan-2-ol
SMILESO=S(=O)(Cc1ccccc1)C[C@H](O)COc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H17F3O5S/c18-17(19,20)25-16-8-6-15(7-9-16)24-10-14(21)12-26(22,23)11-13-4-2-1-3-5-13/h1-9,14,21H,10-12H2/t14-/m1/s1
InChIKeyPUNQEYKABYHNHG-CQSZACIVSA-N
MW390.38 g/mol
LogP2.94
Rot. Bonds8

About (2R)-1-benzylsulfonyl-3-[4-(trifluoromethoxy)phenoxy]propan-2-ol

(2R)-1-benzylsulfonyl-3-[4-(trifluoromethoxy)phenoxy]propan-2-ol (PubChem CID 6975397) has the molecular formula C17H17F3O5S and a molecular weight of 390.38 g/mol. Its IUPAC name is (2R)-1-benzylsulfonyl-3-[4-(trifluoromethoxy)phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-benzylsulfonyl-3-[4-(trifluoromethoxy)phenoxy]propan-2-ol
PubChem CID6975397
Molecular FormulaC17H17F3O5S
Molecular Weight390.38 g/mol
Exact Mass390.07
IUPAC Name(2R)-1-benzylsulfonyl-3-[4-(trifluoromethoxy)phenoxy]propan-2-ol
SMILESO=S(=O)(Cc1ccccc1)C[C@H](O)COc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H17F3O5S/c18-17(19,20)25-16-8-6-15(7-9-16)24-10-14(21)12-26(22,23)11-13-4-2-1-3-5-13/h1-9,14,21H,10-12H2/t14-/m1/s1
InChIKeyPUNQEYKABYHNHG-CQSZACIVSA-N
XLogP2.94
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-fluorophenyl)methylsulfonyl]-3-phenoxypropan-2-ol
CID 47560288
1-benzylsulfonyl-3-methoxypropan-2-ol
CID 6456201
1-[(4-chlorophenyl)methylsulfonyl]-3-(4-fluorophenoxy)propan-2-ol
CID 2725853
(2S)-1-[(4-chlorophenyl)methylsulfonyl]-3-(4-fluorophenoxy)propan-2-ol
CID 6977008
3-benzylsulfonylpropane-1,2-diol
CID 111757505
2-hydroxy-3-phenoxypropane-1-sulfonic acid
CID 10149155
1-(3-methylphenoxy)-3-[(4-methylphenyl)methylsulfonyl]propan-2-ol
CID 47561427
5-[(2-hydroxy-3-phenoxypropyl)sulfonylmethyl]naphthalen-1-ol
CID 15886157
(2S)-1-benzylsulfonyl-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 27171385
2-methyl-1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]propan-2-amine
CID 81189605
propan-2-ol;trifluoromethoxybenzene
CID 161029707
1,3-bis(4-phenylmethoxyphenoxy)propan-2-ol
CID 3030941

Frequently Asked Questions

What is the IUPAC name of (2R)-1-benzylsulfonyl-3-[4-(trifluoromethoxy)phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-benzylsulfonyl-3-[4-(trifluoromethoxy)phenoxy]propan-2-ol (CID 6975397) is (2R)-1-benzylsulfonyl-3-[4-(trifluoromethoxy)phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-benzylsulfonyl-3-[4-(trifluoromethoxy)phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-benzylsulfonyl-3-[4-(trifluoromethoxy)phenoxy]propan-2-ol is O=S(=O)(Cc1ccccc1)C[C@H](O)COc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2R)-1-benzylsulfonyl-3-[4-(trifluoromethoxy)phenoxy]propan-2-ol?
The InChIKey is PUNQEYKABYHNHG-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17F3O5S/c18-17(19,20)25-16-8-6-15(7-9-16)24-10-14(21)12-26(22,23)11-13-4-2-1-3-5-13/h1-9,14,21H,10-12H2/t14-/m1/s1.
What are the key properties of (2R)-1-benzylsulfonyl-3-[4-(trifluoromethoxy)phenoxy]propan-2-ol?
(2R)-1-benzylsulfonyl-3-[4-(trifluoromethoxy)phenoxy]propan-2-ol has a molecular weight of 390.38 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-benzylsulfonyl-3-[4-(trifluoromethoxy)phenoxy]propan-2-ol is sourced from PubChem (CID 6975397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).