1,1-dioxo-1,2-benzothiazol-3-one;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

C13H17NO9S — CID 68782831

IUPAC1,1-dioxo-1,2-benzothiazol-3-one;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESO=C1NS(=O)(=O)c2ccccc21.OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H5NO3S.C6H12O6/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;7-1-2-3(8)4(9)5(10)6(11)12-2/h1-4H,(H,8,9);2-11H,1H2/t;2-,3-,4+,5-,6+/m.1/s1
InChIKeyMKVQTTJVWDGEOR-OXBJBCBCSA-N
MW363.34 g/mol
LogP-3.10
Rot. Bonds1

About 1,1-dioxo-1,2-benzothiazol-3-one;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

1,1-dioxo-1,2-benzothiazol-3-one;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 68782831) has the molecular formula C13H17NO9S and a molecular weight of 363.34 g/mol. Its IUPAC name is 1,1-dioxo-1,2-benzothiazol-3-one;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name1,1-dioxo-1,2-benzothiazol-3-one;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID68782831
Molecular FormulaC13H17NO9S
Molecular Weight363.34 g/mol
Exact Mass363.06
IUPAC Name1,1-dioxo-1,2-benzothiazol-3-one;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESO=C1NS(=O)(=O)c2ccccc21.OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H5NO3S.C6H12O6/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;7-1-2-3(8)4(9)5(10)6(11)12-2/h1-4H,(H,8,9);2-11H,1H2/t;2-,3-,4+,5-,6+/m.1/s1
InChIKeyMKVQTTJVWDGEOR-OXBJBCBCSA-N
XLogP-3.10
TPSA173.62 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.34
LogP ≤ 5-3.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-1,2-benzothiazol-3-one;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of 1,1-dioxo-1,2-benzothiazol-3-one;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 68782831) is 1,1-dioxo-1,2-benzothiazol-3-one;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for 1,1-dioxo-1,2-benzothiazol-3-one;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for 1,1-dioxo-1,2-benzothiazol-3-one;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is O=C1NS(=O)(=O)c2ccccc21.OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1,1-dioxo-1,2-benzothiazol-3-one;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is MKVQTTJVWDGEOR-OXBJBCBCSA-N. The full InChI is InChI=1S/C7H5NO3S.C6H12O6/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;7-1-2-3(8)4(9)5(10)6(11)12-2/h1-4H,(H,8,9);2-11H,1H2/t;2-,3-,4+,5-,6+/m.1/s1.
What are the key properties of 1,1-dioxo-1,2-benzothiazol-3-one;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
1,1-dioxo-1,2-benzothiazol-3-one;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 363.34 g/mol, XLogP of -3.10, 1 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-1,2-benzothiazol-3-one;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 68782831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).