(3aS,8bR)-8-fluoro-2,2-dioxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylic acid

C10H8FNO5S — CID 174227190

IUPAC(3aS,8bR)-8-fluoro-2,2-dioxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylic acid
SMILESO=C(O)N1[C@@H]2c3c(F)cccc3C[C@@H]2OS1(=O)=O
InChIInChI=1S/C10H8FNO5S/c11-6-3-1-2-5-4-7-9(8(5)6)12(10(13)14)18(15,16)17-7/h1-3,7,9H,4H2,(H,13,14)/t7-,9-/m0/s1
InChIKeyXYJHXSARSZIIGD-CBAPKCEASA-N
MW273.24 g/mol
LogP1.05
Rot. Bonds

About (3aS,8bR)-8-fluoro-2,2-dioxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylic acid

(3aS,8bR)-8-fluoro-2,2-dioxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylic acid (PubChem CID 174227190) has the molecular formula C10H8FNO5S and a molecular weight of 273.24 g/mol. Its IUPAC name is (3aS,8bR)-8-fluoro-2,2-dioxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylic acid.

Molecular Properties

Compound Name(3aS,8bR)-8-fluoro-2,2-dioxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylic acid
PubChem CID174227190
Molecular FormulaC10H8FNO5S
Molecular Weight273.24 g/mol
Exact Mass273.01
IUPAC Name(3aS,8bR)-8-fluoro-2,2-dioxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylic acid
SMILESO=C(O)N1[C@@H]2c3c(F)cccc3C[C@@H]2OS1(=O)=O
InChIInChI=1S/C10H8FNO5S/c11-6-3-1-2-5-4-7-9(8(5)6)12(10(13)14)18(15,16)17-7/h1-3,7,9H,4H2,(H,13,14)/t7-,9-/m0/s1
InChIKeyXYJHXSARSZIIGD-CBAPKCEASA-N
XLogP1.05
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,8bR)-8-fluoro-2,2-dioxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS-cis)-(-)-3,3a,8,8a-Tetrahydro-2H-indeno[1,2-d]oxazol-2-one
CID 10954036
(3aR-cis)-(+)-3,3a,8,8a-Tetrahydro-2H-indeno[1,2-d]oxazol-2-one
CID 11789720
1,3a,4,8b-Tetrahydroindeno[1,2-d]oxazol-2-one
CID 4377951
[(1S,2R)-7-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 150484947
tert-butyl (3aS,8bR)-8-fluoro-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylate
CID 164603579
(2R,3aR,8bS)-8-fluoro-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylic acid
CID 174227174
(3aS,8bR)-8-fluoro-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylic acid
CID 174227175
[(1R,2S)-7-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 174227180
(3aR,8bS)-1-cyclopropyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 102153160
(3aR,8bS)-1-(3-methylbut-1-ynyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 134876109
(3aR,8bS)-1-benzyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2,2-dioxide
CID 135016419
1-methyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2-oxide
CID 21032393

Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-8-fluoro-2,2-dioxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylic acid?
The IUPAC name of (3aS,8bR)-8-fluoro-2,2-dioxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylic acid (CID 174227190) is (3aS,8bR)-8-fluoro-2,2-dioxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylic acid.
What is the SMILES notation for (3aS,8bR)-8-fluoro-2,2-dioxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylic acid?
The canonical SMILES for (3aS,8bR)-8-fluoro-2,2-dioxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylic acid is O=C(O)N1[C@@H]2c3c(F)cccc3C[C@@H]2OS1(=O)=O.
What is the InChIKey of (3aS,8bR)-8-fluoro-2,2-dioxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylic acid?
The InChIKey is XYJHXSARSZIIGD-CBAPKCEASA-N. The full InChI is InChI=1S/C10H8FNO5S/c11-6-3-1-2-5-4-7-9(8(5)6)12(10(13)14)18(15,16)17-7/h1-3,7,9H,4H2,(H,13,14)/t7-,9-/m0/s1.
What are the key properties of (3aS,8bR)-8-fluoro-2,2-dioxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylic acid?
(3aS,8bR)-8-fluoro-2,2-dioxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylic acid has a molecular weight of 273.24 g/mol, XLogP of 1.05, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-8-fluoro-2,2-dioxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylic acid is sourced from PubChem (CID 174227190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).