2-[[3,5-bis(trifluoromethyl)phenyl]-propoxymethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol

C20H18F6O4S — CID 176917307

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]-propoxymethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
SMILESCCCOC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/C20H18F6O4S/c1-2-7-30-17(18-16(27)14-5-3-4-6-15(14)31(18,28)29)11-8-12(19(21,22)23)10-13(9-11)20(24,25)26/h3-6,8-10,16-18,27H,2,7H2,1H3
InChIKeyORLNJRGUPHCSKM-UHFFFAOYSA-N
MW468.42 g/mol
LogP5.08
Rot. Bonds5

About 2-[[3,5-bis(trifluoromethyl)phenyl]-propoxymethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol

2-[[3,5-bis(trifluoromethyl)phenyl]-propoxymethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol (PubChem CID 176917307) has the molecular formula C20H18F6O4S and a molecular weight of 468.42 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]-propoxymethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]-propoxymethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
PubChem CID176917307
Molecular FormulaC20H18F6O4S
Molecular Weight468.42 g/mol
Exact Mass468.08
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]-propoxymethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
SMILESCCCOC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/C20H18F6O4S/c1-2-7-30-17(18-16(27)14-5-3-4-6-15(14)31(18,28)29)11-8-12(19(21,22)23)10-13(9-11)20(24,25)26/h3-6,8-10,16-18,27H,2,7H2,1H3
InChIKeyORLNJRGUPHCSKM-UHFFFAOYSA-N
XLogP5.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.42
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]-propoxymethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]-propoxymethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol (CID 176917307) is 2-[[3,5-bis(trifluoromethyl)phenyl]-propoxymethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]-propoxymethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]-propoxymethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol is CCCOC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1C(O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]-propoxymethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol?
The InChIKey is ORLNJRGUPHCSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6O4S/c1-2-7-30-17(18-16(27)14-5-3-4-6-15(14)31(18,28)29)11-8-12(19(21,22)23)10-13(9-11)20(24,25)26/h3-6,8-10,16-18,27H,2,7H2,1H3.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]-propoxymethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol?
2-[[3,5-bis(trifluoromethyl)phenyl]-propoxymethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol has a molecular weight of 468.42 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]-propoxymethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol is sourced from PubChem (CID 176917307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).