3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid

C17H11F3O4S — CID 69121072

IUPAC3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H11F3O4S/c18-17(19,20)24-11-7-5-10(6-8-11)9-23-14-12-3-1-2-4-13(12)25-15(14)16(21)22/h1-8H,9H2,(H,21,22)
InChIKeyRLZOOGFPWTWJPN-UHFFFAOYSA-N
MW368.33 g/mol
LogP5.08
Rot. Bonds5

About 3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid

3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid (PubChem CID 69121072) has the molecular formula C17H11F3O4S and a molecular weight of 368.33 g/mol. Its IUPAC name is 3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid
PubChem CID69121072
Molecular FormulaC17H11F3O4S
Molecular Weight368.33 g/mol
Exact Mass368.03
IUPAC Name3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H11F3O4S/c18-17(19,20)24-11-7-5-10(6-8-11)9-23-14-12-3-1-2-4-13(12)25-15(14)16(21)22/h1-8H,9H2,(H,21,22)
InChIKeyRLZOOGFPWTWJPN-UHFFFAOYSA-N
XLogP5.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.33
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 129205616
CID 129205616
CID 129205485
CID 129205485
CID 129205486
CID 129205486
CID 129205487
CID 129205487
CID 129205500
CID 129205500
CID 129205523
CID 129205523
CID 12258274
CID 12258274
CID 78322379
CID 78322379
CID 78322700
CID 78322700
CID 129205488
CID 129205488
CID 129205502
CID 129205502
CID 129205506
CID 129205506

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid (CID 69121072) is 3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2ccccc2c1OCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid?
The InChIKey is RLZOOGFPWTWJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3O4S/c18-17(19,20)24-11-7-5-10(6-8-11)9-23-14-12-3-1-2-4-13(12)25-15(14)16(21)22/h1-8H,9H2,(H,21,22).
What are the key properties of 3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid?
3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid has a molecular weight of 368.33 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 3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 69121072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).