2-[1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol

C16H13F3O4S — CID 176917310

IUPAC2-[1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
SMILESCC(O)(c1cc(F)c(F)c(F)c1)C1C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H13F3O4S/c1-16(21,8-6-10(17)13(19)11(18)7-8)15-14(20)9-4-2-3-5-12(9)24(15,22)23/h2-7,14-15,20-21H,1H3
InChIKeyFMMWDDUBWNATPH-UHFFFAOYSA-N
MW358.34 g/mol
LogP2.20
Rot. Bonds2

About 2-[1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol

2-[1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol (PubChem CID 176917310) has the molecular formula C16H13F3O4S and a molecular weight of 358.34 g/mol. Its IUPAC name is 2-[1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol.

Molecular Properties

Compound Name2-[1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
PubChem CID176917310
Molecular FormulaC16H13F3O4S
Molecular Weight358.34 g/mol
Exact Mass358.05
IUPAC Name2-[1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
SMILESCC(O)(c1cc(F)c(F)c(F)c1)C1C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H13F3O4S/c1-16(21,8-6-10(17)13(19)11(18)7-8)15-14(20)9-4-2-3-5-12(9)24(15,22)23/h2-7,14-15,20-21H,1H3
InChIKeyFMMWDDUBWNATPH-UHFFFAOYSA-N
XLogP2.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol?
The IUPAC name of 2-[1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol (CID 176917310) is 2-[1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol.
What is the SMILES notation for 2-[1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol?
The canonical SMILES for 2-[1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol is CC(O)(c1cc(F)c(F)c(F)c1)C1C(O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol?
The InChIKey is FMMWDDUBWNATPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O4S/c1-16(21,8-6-10(17)13(19)11(18)7-8)15-14(20)9-4-2-3-5-12(9)24(15,22)23/h2-7,14-15,20-21H,1H3.
What are the key properties of 2-[1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol?
2-[1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol has a molecular weight of 358.34 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol is sourced from PubChem (CID 176917310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).