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

C13H19NO7S — CID 171126888

IUPAC[(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](O)[C@@H](N)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C13H19NO7S/c1-7-2-4-8(5-3-7)22(18,19)20-6-9-11(15)12(16)10(14)13(17)21-9/h2-5,9-13,15-17H,6,14H2,1H3/t9-,10-,11+,12+,13+/m0/s1
InChIKeyJZZOHMGMVYYHGL-KIJLLGNVSA-N
MW333.36 g/mol
LogP-1.53
Rot. Bonds4

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

[(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 171126888) has the molecular formula C13H19NO7S and a molecular weight of 333.36 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID171126888
Molecular FormulaC13H19NO7S
Molecular Weight333.36 g/mol
Exact Mass333.09
IUPAC Name[(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](O)[C@@H](N)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C13H19NO7S/c1-7-2-4-8(5-3-7)22(18,19)20-6-9-11(15)12(16)10(14)13(17)21-9/h2-5,9-13,15-17H,6,14H2,1H3/t9-,10-,11+,12+,13+/m0/s1
InChIKeyJZZOHMGMVYYHGL-KIJLLGNVSA-N
XLogP-1.53
TPSA139.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 5-1.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 23207115
[(3R,4R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate;2-(2-methoxyethoxy)acetic acid
CID 91390690
[(2R,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 125029179
[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 155162608
[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 23259725
[(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171124669
[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 154703451
[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122517
(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl 4-methylbenzenesulfonate
CID 117066252
[(2R,3R,4S,5S,6S)-6-hydroxy-3,4,5-trimethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126193
[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl sulfate
CID 90659837
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate (CID 171126888) is [(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](O)[C@@H](N)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of [(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is JZZOHMGMVYYHGL-KIJLLGNVSA-N. The full InChI is InChI=1S/C13H19NO7S/c1-7-2-4-8(5-3-7)22(18,19)20-6-9-11(15)12(16)10(14)13(17)21-9/h2-5,9-13,15-17H,6,14H2,1H3/t9-,10-,11+,12+,13+/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 333.36 g/mol, XLogP of -1.53, 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,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 171126888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).