[(2R)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl methanesulfonate

C12H13FO6S — CID 164829829

IUPAC[(2R)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl methanesulfonate
SMILESCC(=O)c1cc(F)cc2c1OC[C@H](COS(C)(=O)=O)O2
InChIInChI=1S/C12H13FO6S/c1-7(14)10-3-8(13)4-11-12(10)17-5-9(19-11)6-18-20(2,15)16/h3-4,9H,5-6H2,1-2H3/t9-/m1/s1
InChIKeyWRTITNJVPYPDSJ-SECBINFHSA-N
MW304.30 g/mol
LogP1.14
Rot. Bonds4

About [(2R)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl methanesulfonate

[(2R)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl methanesulfonate (PubChem CID 164829829) has the molecular formula C12H13FO6S and a molecular weight of 304.30 g/mol. Its IUPAC name is [(2R)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2R)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl methanesulfonate
PubChem CID164829829
Molecular FormulaC12H13FO6S
Molecular Weight304.30 g/mol
Exact Mass304.04
IUPAC Name[(2R)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl methanesulfonate
SMILESCC(=O)c1cc(F)cc2c1OC[C@H](COS(C)(=O)=O)O2
InChIInChI=1S/C12H13FO6S/c1-7(14)10-3-8(13)4-11-12(10)17-5-9(19-11)6-18-20(2,15)16/h3-4,9H,5-6H2,1-2H3/t9-/m1/s1
InChIKeyWRTITNJVPYPDSJ-SECBINFHSA-N
XLogP1.14
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
CID 155324142
2-[(3S)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]ethanesulfonic acid
CID 163204538
1-[(3R)-3-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
CID 155318778
1-[(3S)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]ethanesulfonic acid
CID 175183445
[(2R)-5-fluoro-7-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-2-yl]methanol
CID 124563161
(2S)-2-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 164829825
[(5R)-3-(4-acetyl-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 154776170
5-bromo-2-(methoxymethyl)-7-methylsulfonyl-2,3-dihydro-1,4-benzodioxine
CID 118021303
(6,7-dibromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate
CID 144516200
[4-(3,4-dichloro-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]methyl methanesulfonate
CID 155680225
(5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl methanesulfonate
CID 146472626
(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 2-methylbenzenesulfonate
CID 143885464

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl methanesulfonate?
The IUPAC name of [(2R)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl methanesulfonate (CID 164829829) is [(2R)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2R)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2R)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl methanesulfonate is CC(=O)c1cc(F)cc2c1OC[C@H](COS(C)(=O)=O)O2.
What is the InChIKey of [(2R)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl methanesulfonate?
The InChIKey is WRTITNJVPYPDSJ-SECBINFHSA-N. The full InChI is InChI=1S/C12H13FO6S/c1-7(14)10-3-8(13)4-11-12(10)17-5-9(19-11)6-18-20(2,15)16/h3-4,9H,5-6H2,1-2H3/t9-/m1/s1.
What are the key properties of [(2R)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl methanesulfonate?
[(2R)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl methanesulfonate has a molecular weight of 304.30 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 164829829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).