2-(phenylmethoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane

C20H21F3O4S — CID 118434222

IUPAC2-(phenylmethoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)C1CCOC(COCc2ccccc2)C1
InChIInChI=1S/C20H21F3O4S/c21-20(22,23)16-7-4-8-18(11-16)28(24,25)19-9-10-27-17(12-19)14-26-13-15-5-2-1-3-6-15/h1-8,11,17,19H,9-10,12-14H2
InChIKeyKVDSCNGNHSQIMH-UHFFFAOYSA-N
MW414.45 g/mol
LogP4.24
Rot. Bonds6

About 2-(phenylmethoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane

2-(phenylmethoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (PubChem CID 118434222) has the molecular formula C20H21F3O4S and a molecular weight of 414.45 g/mol. Its IUPAC name is 2-(phenylmethoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.

Molecular Properties

Compound Name2-(phenylmethoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
PubChem CID118434222
Molecular FormulaC20H21F3O4S
Molecular Weight414.45 g/mol
Exact Mass414.11
IUPAC Name2-(phenylmethoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)C1CCOC(COCc2ccccc2)C1
InChIInChI=1S/C20H21F3O4S/c21-20(22,23)16-7-4-8-18(11-16)28(24,25)19-9-10-27-17(12-19)14-26-13-15-5-2-1-3-6-15/h1-8,11,17,19H,9-10,12-14H2
InChIKeyKVDSCNGNHSQIMH-UHFFFAOYSA-N
XLogP4.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(phenylmethoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The IUPAC name of 2-(phenylmethoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (CID 118434222) is 2-(phenylmethoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.
What is the SMILES notation for 2-(phenylmethoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The canonical SMILES for 2-(phenylmethoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is O=S(=O)(c1cccc(C(F)(F)F)c1)C1CCOC(COCc2ccccc2)C1.
What is the InChIKey of 2-(phenylmethoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The InChIKey is KVDSCNGNHSQIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O4S/c21-20(22,23)16-7-4-8-18(11-16)28(24,25)19-9-10-27-17(12-19)14-26-13-15-5-2-1-3-6-15/h1-8,11,17,19H,9-10,12-14H2.
What are the key properties of 2-(phenylmethoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
2-(phenylmethoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane has a molecular weight of 414.45 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylmethoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is sourced from PubChem (CID 118434222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).