1-benzothiophen-5-yl difluoromethyl hydrogen phosphate

C9H7F2O4PS — CID 175962330

IUPAC1-benzothiophen-5-yl difluoromethyl hydrogen phosphate
SMILESO=P(O)(Oc1ccc2sccc2c1)OC(F)F
InChIInChI=1S/C9H7F2O4PS/c10-9(11)15-16(12,13)14-7-1-2-8-6(5-7)3-4-17-8/h1-5,9H,(H,12,13)
InChIKeyJREJKKGWSZNPGG-UHFFFAOYSA-N
MW280.19 g/mol
LogP3.62
Rot. Bonds4

About 1-benzothiophen-5-yl difluoromethyl hydrogen phosphate

1-benzothiophen-5-yl difluoromethyl hydrogen phosphate (PubChem CID 175962330) has the molecular formula C9H7F2O4PS and a molecular weight of 280.19 g/mol. Its IUPAC name is 1-benzothiophen-5-yl difluoromethyl hydrogen phosphate.

Molecular Properties

Compound Name1-benzothiophen-5-yl difluoromethyl hydrogen phosphate
PubChem CID175962330
Molecular FormulaC9H7F2O4PS
Molecular Weight280.19 g/mol
Exact Mass279.98
IUPAC Name1-benzothiophen-5-yl difluoromethyl hydrogen phosphate
SMILESO=P(O)(Oc1ccc2sccc2c1)OC(F)F
InChIInChI=1S/C9H7F2O4PS/c10-9(11)15-16(12,13)14-7-1-2-8-6(5-7)3-4-17-8/h1-5,9H,(H,12,13)
InChIKeyJREJKKGWSZNPGG-UHFFFAOYSA-N
XLogP3.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.19
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzo[b]thiophen-5-ol
CID 12203499
5-Trifluoromethoxy-benzo[b]thiophene
CID 66957609
5-(Difluoromethoxy)-1-benzothiophene
CID 90740549
4-Fluoro-1-benzothiophen-5-ol
CID 135380390
(4-Fluoro-1-benzothiophen-5-yl) trifluoromethanesulfonate
CID 135380912
1-Benzothiophen-5-yl trifluoromethanesulfonate
CID 142646323
3-Bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-5-ol
CID 168954805
[(3-Bromo-5-hydroxy-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid
CID 169718416
1-Benzothiophen-5-yloxy(difluoromethyl)phosphinic acid
CID 175870520
1-Benzothiophen-5-yloxy(fluoromethyl)phosphinic acid
CID 177748767
2-(Trifluoromethyl)-1-benzothiophen-5-ol
CID 84016111
3-(Fluoromethyl)-1-benzothiophen-5-ol
CID 84658439

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-5-yl difluoromethyl hydrogen phosphate?
The IUPAC name of 1-benzothiophen-5-yl difluoromethyl hydrogen phosphate (CID 175962330) is 1-benzothiophen-5-yl difluoromethyl hydrogen phosphate.
What is the SMILES notation for 1-benzothiophen-5-yl difluoromethyl hydrogen phosphate?
The canonical SMILES for 1-benzothiophen-5-yl difluoromethyl hydrogen phosphate is O=P(O)(Oc1ccc2sccc2c1)OC(F)F.
What is the InChIKey of 1-benzothiophen-5-yl difluoromethyl hydrogen phosphate?
The InChIKey is JREJKKGWSZNPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2O4PS/c10-9(11)15-16(12,13)14-7-1-2-8-6(5-7)3-4-17-8/h1-5,9H,(H,12,13).
What are the key properties of 1-benzothiophen-5-yl difluoromethyl hydrogen phosphate?
1-benzothiophen-5-yl difluoromethyl hydrogen phosphate has a molecular weight of 280.19 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-5-yl difluoromethyl hydrogen phosphate is sourced from PubChem (CID 175962330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).