[(2S,3R,4S,5S,6R)-5-(benzenesulfonamido)-6-methoxy-3,4-bis(methylsulfonyloxy)oxan-2-yl]methyl methanesulfonate

C16H25NO13S4 — CID 98172534

IUPAC[(2S,3R,4S,5S,6R)-5-(benzenesulfonamido)-6-methoxy-3,4-bis(methylsulfonyloxy)oxan-2-yl]methyl methanesulfonate
SMILESCO[C@@H]1O[C@@H](COS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@@H]1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H25NO13S4/c1-26-16-13(17-34(24,25)11-8-6-5-7-9-11)15(30-33(4,22)23)14(29-32(3,20)21)12(28-16)10-27-31(2,18)19/h5-9,12-17H,10H2,1-4H3/t12-,13-,14+,15-,16+/m0/s1
InChIKeyFMZUCHRCPAWZAM-ARKGTOAJSA-N
MW567.64 g/mol
LogP-1.63
Rot. Bonds11

About [(2S,3R,4S,5S,6R)-5-(benzenesulfonamido)-6-methoxy-3,4-bis(methylsulfonyloxy)oxan-2-yl]methyl methanesulfonate

[(2S,3R,4S,5S,6R)-5-(benzenesulfonamido)-6-methoxy-3,4-bis(methylsulfonyloxy)oxan-2-yl]methyl methanesulfonate (PubChem CID 98172534) has the molecular formula C16H25NO13S4 and a molecular weight of 567.64 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-5-(benzenesulfonamido)-6-methoxy-3,4-bis(methylsulfonyloxy)oxan-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-5-(benzenesulfonamido)-6-methoxy-3,4-bis(methylsulfonyloxy)oxan-2-yl]methyl methanesulfonate
PubChem CID98172534
Molecular FormulaC16H25NO13S4
Molecular Weight567.64 g/mol
Exact Mass567.02
IUPAC Name[(2S,3R,4S,5S,6R)-5-(benzenesulfonamido)-6-methoxy-3,4-bis(methylsulfonyloxy)oxan-2-yl]methyl methanesulfonate
SMILESCO[C@@H]1O[C@@H](COS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@@H]1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H25NO13S4/c1-26-16-13(17-34(24,25)11-8-6-5-7-9-11)15(30-33(4,22)23)14(29-32(3,20)21)12(28-16)10-27-31(2,18)19/h5-9,12-17H,10H2,1-4H3/t12-,13-,14+,15-,16+/m0/s1
InChIKeyFMZUCHRCPAWZAM-ARKGTOAJSA-N
XLogP-1.63
TPSA194.74 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.64
LogP ≤ 5-1.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R,6R)-4,5-dibenzamido-3-hydroxy-6-methoxyoxan-2-yl]methyl methanesulfonate
CID 51055912
[2-(aminomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate
CID 3455692
N-[(2R,3R,4R,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-methoxy-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]benzenesulfonamide
CID 10724837
[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methoxy-5-methylsulfonyloxyoxan-2-yl]methyl methanesulfonate
CID 124915579
[(3S)-2-(azidomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate
CID 45050103
[(2R,3S,4R,5R,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-(2,2,2-trichloroethoxysulfonylamino)oxan-2-yl]methyl 2,2,2-trichloroethyl sulfate
CID 44606264
[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl methanesulfonate
CID 101174302
[(2S,3R,4R,5S,6S)-2-(azidomethyl)-5-benzamido-3-hydroxy-6-methoxyoxan-4-yl] methanesulfonate
CID 92840871
[4-azido-2-(azidomethyl)-5-benzamido-6-methoxyoxan-3-yl] methanesulfonate
CID 4264128
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzenesulfonate
CID 15714967
decasodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-6-[(2R,3S,4R,5R,6S)-6-methoxy-4-phenylmethoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 71497126
[(2R,3R,4S,5R,6R)-5-benzamido-3,6-dihydroxy-4-methylsulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122315

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-5-(benzenesulfonamido)-6-methoxy-3,4-bis(methylsulfonyloxy)oxan-2-yl]methyl methanesulfonate?
The IUPAC name of [(2S,3R,4S,5S,6R)-5-(benzenesulfonamido)-6-methoxy-3,4-bis(methylsulfonyloxy)oxan-2-yl]methyl methanesulfonate (CID 98172534) is [(2S,3R,4S,5S,6R)-5-(benzenesulfonamido)-6-methoxy-3,4-bis(methylsulfonyloxy)oxan-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-5-(benzenesulfonamido)-6-methoxy-3,4-bis(methylsulfonyloxy)oxan-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-5-(benzenesulfonamido)-6-methoxy-3,4-bis(methylsulfonyloxy)oxan-2-yl]methyl methanesulfonate is CO[C@@H]1O[C@@H](COS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@@H]1NS(=O)(=O)c1ccccc1.
What is the InChIKey of [(2S,3R,4S,5S,6R)-5-(benzenesulfonamido)-6-methoxy-3,4-bis(methylsulfonyloxy)oxan-2-yl]methyl methanesulfonate?
The InChIKey is FMZUCHRCPAWZAM-ARKGTOAJSA-N. The full InChI is InChI=1S/C16H25NO13S4/c1-26-16-13(17-34(24,25)11-8-6-5-7-9-11)15(30-33(4,22)23)14(29-32(3,20)21)12(28-16)10-27-31(2,18)19/h5-9,12-17H,10H2,1-4H3/t12-,13-,14+,15-,16+/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-5-(benzenesulfonamido)-6-methoxy-3,4-bis(methylsulfonyloxy)oxan-2-yl]methyl methanesulfonate?
[(2S,3R,4S,5S,6R)-5-(benzenesulfonamido)-6-methoxy-3,4-bis(methylsulfonyloxy)oxan-2-yl]methyl methanesulfonate has a molecular weight of 567.64 g/mol, XLogP of -1.63, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-5-(benzenesulfonamido)-6-methoxy-3,4-bis(methylsulfonyloxy)oxan-2-yl]methyl methanesulfonate is sourced from PubChem (CID 98172534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).