1-[(3S)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]ethanesulfonic acid

C12H13FO6S — CID 175183445

IUPAC1-[(3S)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]ethanesulfonic acid
SMILESCC(=O)c1cc(F)cc2c1O[C@H](C(C)S(=O)(=O)O)CO2
InChIInChI=1S/C12H13FO6S/c1-6(14)9-3-8(13)4-10-12(9)19-11(5-18-10)7(2)20(15,16)17/h3-4,7,11H,5H2,1-2H3,(H,15,16,17)/t7?,11-/m0/s1
InChIKeyDTXKKLKMKMXFSF-QRIDDKLISA-N
MW304.30 g/mol
LogP1.44
Rot. Bonds3

About 1-[(3S)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]ethanesulfonic acid

1-[(3S)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]ethanesulfonic acid (PubChem CID 175183445) has the molecular formula C12H13FO6S and a molecular weight of 304.30 g/mol. Its IUPAC name is 1-[(3S)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]ethanesulfonic acid.

Molecular Properties

Compound Name1-[(3S)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]ethanesulfonic acid
PubChem CID175183445
Molecular FormulaC12H13FO6S
Molecular Weight304.30 g/mol
Exact Mass304.04
IUPAC Name1-[(3S)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]ethanesulfonic acid
SMILESCC(=O)c1cc(F)cc2c1O[C@H](C(C)S(=O)(=O)O)CO2
InChIInChI=1S/C12H13FO6S/c1-6(14)9-3-8(13)4-10-12(9)19-11(5-18-10)7(2)20(15,16)17/h3-4,7,11H,5H2,1-2H3,(H,15,16,17)/t7?,11-/m0/s1
InChIKeyDTXKKLKMKMXFSF-QRIDDKLISA-N
XLogP1.44
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]ethanesulfonic acid?
The IUPAC name of 1-[(3S)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]ethanesulfonic acid (CID 175183445) is 1-[(3S)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]ethanesulfonic acid.
What is the SMILES notation for 1-[(3S)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]ethanesulfonic acid?
The canonical SMILES for 1-[(3S)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]ethanesulfonic acid is CC(=O)c1cc(F)cc2c1O[C@H](C(C)S(=O)(=O)O)CO2.
What is the InChIKey of 1-[(3S)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]ethanesulfonic acid?
The InChIKey is DTXKKLKMKMXFSF-QRIDDKLISA-N. The full InChI is InChI=1S/C12H13FO6S/c1-6(14)9-3-8(13)4-10-12(9)19-11(5-18-10)7(2)20(15,16)17/h3-4,7,11H,5H2,1-2H3,(H,15,16,17)/t7?,11-/m0/s1.
What are the key properties of 1-[(3S)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]ethanesulfonic acid?
1-[(3S)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]ethanesulfonic acid has a molecular weight of 304.30 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]ethanesulfonic acid is sourced from PubChem (CID 175183445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).