[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl benzenesulfonate

C12H16O8S — CID 90672356

IUPAC[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl benzenesulfonate
SMILESO=S(=O)(OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C12H16O8S/c13-9-8(20-12(16)11(15)10(9)14)6-19-21(17,18)7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9+,10+,11-,12?/m0/s1
InChIKeyFIWMXPVBLOPKFA-LJBAMUFTSA-N
MW320.32 g/mol
LogP-1.81
Rot. Bonds4

About [(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl benzenesulfonate

[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl benzenesulfonate (PubChem CID 90672356) has the molecular formula C12H16O8S and a molecular weight of 320.32 g/mol. Its IUPAC name is [(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl benzenesulfonate.

Molecular Properties

Compound Name[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl benzenesulfonate
PubChem CID90672356
Molecular FormulaC12H16O8S
Molecular Weight320.32 g/mol
Exact Mass320.06
IUPAC Name[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl benzenesulfonate
SMILESO=S(=O)(OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C12H16O8S/c13-9-8(20-12(16)11(15)10(9)14)6-19-21(17,18)7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9+,10+,11-,12?/m0/s1
InChIKeyFIWMXPVBLOPKFA-LJBAMUFTSA-N
XLogP-1.81
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 5-1.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl benzenesulfonate?
The IUPAC name of [(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl benzenesulfonate (CID 90672356) is [(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl benzenesulfonate.
What is the SMILES notation for [(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl benzenesulfonate?
The canonical SMILES for [(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl benzenesulfonate is O=S(=O)(OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1.
What is the InChIKey of [(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl benzenesulfonate?
The InChIKey is FIWMXPVBLOPKFA-LJBAMUFTSA-N. The full InChI is InChI=1S/C12H16O8S/c13-9-8(20-12(16)11(15)10(9)14)6-19-21(17,18)7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9+,10+,11-,12?/m0/s1.
What are the key properties of [(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl benzenesulfonate?
[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl benzenesulfonate has a molecular weight of 320.32 g/mol, XLogP of -1.81, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl benzenesulfonate is sourced from PubChem (CID 90672356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).