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

C13H18O8S — CID 90672355

IUPAC[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2OC(O)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C13H18O8S/c1-7-2-4-8(5-3-7)22(18,19)20-6-9-10(14)11(15)12(16)13(17)21-9/h2-5,9-17H,6H2,1H3/t9-,10+,11+,12-,13?/m0/s1
InChIKeyLSHLRMMRZJLPQY-VNXCBOPGSA-N
MW334.35 g/mol
LogP-1.50
Rot. Bonds4

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

[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 90672355) has the molecular formula C13H18O8S and a molecular weight of 334.35 g/mol. Its IUPAC name is [(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID90672355
Molecular FormulaC13H18O8S
Molecular Weight334.35 g/mol
Exact Mass334.07
IUPAC Name[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2OC(O)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C13H18O8S/c1-7-2-4-8(5-3-7)22(18,19)20-6-9-10(14)11(15)12(16)13(17)21-9/h2-5,9-17H,6H2,1H3/t9-,10+,11+,12-,13?/m0/s1
InChIKeyLSHLRMMRZJLPQY-VNXCBOPGSA-N
XLogP-1.50
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 5-1.50
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 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate (CID 90672355) is [(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2OC(O)[C@@H](O)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of [(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is LSHLRMMRZJLPQY-VNXCBOPGSA-N. The full InChI is InChI=1S/C13H18O8S/c1-7-2-4-8(5-3-7)22(18,19)20-6-9-10(14)11(15)12(16)13(17)21-9/h2-5,9-17H,6H2,1H3/t9-,10+,11+,12-,13?/m0/s1.
What are the key properties of [(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 334.35 g/mol, XLogP of -1.50, 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 4-methylbenzenesulfonate is sourced from PubChem (CID 90672355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).