(3-fluoro-1-benzothiophen-2-yl) hydrogen carbonate

C9H5FO3S — CID 69364733

IUPAC(3-fluoro-1-benzothiophen-2-yl) hydrogen carbonate
SMILESO=C(O)Oc1sc2ccccc2c1F
InChIInChI=1S/C9H5FO3S/c10-7-5-3-1-2-4-6(5)14-8(7)13-9(11)12/h1-4H,(H,11,12)
InChIKeyTWJQNCPGTIQQTQ-UHFFFAOYSA-N
MW212.20 g/mol
LogP3.10
Rot. Bonds1

About (3-fluoro-1-benzothiophen-2-yl) hydrogen carbonate

(3-fluoro-1-benzothiophen-2-yl) hydrogen carbonate (PubChem CID 69364733) has the molecular formula C9H5FO3S and a molecular weight of 212.20 g/mol. Its IUPAC name is (3-fluoro-1-benzothiophen-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(3-fluoro-1-benzothiophen-2-yl) hydrogen carbonate
PubChem CID69364733
Molecular FormulaC9H5FO3S
Molecular Weight212.20 g/mol
Exact Mass211.99
IUPAC Name(3-fluoro-1-benzothiophen-2-yl) hydrogen carbonate
SMILESO=C(O)Oc1sc2ccccc2c1F
InChIInChI=1S/C9H5FO3S/c10-7-5-3-1-2-4-6(5)14-8(7)13-9(11)12/h1-4H,(H,11,12)
InChIKeyTWJQNCPGTIQQTQ-UHFFFAOYSA-N
XLogP3.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-1-benzothiophen-2-yl) hydrogen carbonate?
The IUPAC name of (3-fluoro-1-benzothiophen-2-yl) hydrogen carbonate (CID 69364733) is (3-fluoro-1-benzothiophen-2-yl) hydrogen carbonate.
What is the SMILES notation for (3-fluoro-1-benzothiophen-2-yl) hydrogen carbonate?
The canonical SMILES for (3-fluoro-1-benzothiophen-2-yl) hydrogen carbonate is O=C(O)Oc1sc2ccccc2c1F.
What is the InChIKey of (3-fluoro-1-benzothiophen-2-yl) hydrogen carbonate?
The InChIKey is TWJQNCPGTIQQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FO3S/c10-7-5-3-1-2-4-6(5)14-8(7)13-9(11)12/h1-4H,(H,11,12).
What are the key properties of (3-fluoro-1-benzothiophen-2-yl) hydrogen carbonate?
(3-fluoro-1-benzothiophen-2-yl) hydrogen carbonate has a molecular weight of 212.20 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-1-benzothiophen-2-yl) hydrogen carbonate is sourced from PubChem (CID 69364733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).