(2S,3S,4R,5R)-3-azido-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolane-2-carboxylic acid

C13H15N3O7S — CID 10832159

IUPAC(2S,3S,4R,5R)-3-azido-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolane-2-carboxylic acid
SMILESCO[C@@H]1O[C@H](C(=O)O)[C@H](N=[N+]=[N-])[C@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H15N3O7S/c1-7-3-5-8(6-4-7)24(19,20)23-11-9(15-16-14)10(12(17)18)22-13(11)21-2/h3-6,9-11,13H,1-2H3,(H,17,18)/t9-,10-,11+,13+/m0/s1
InChIKeyPSTFRMFSMYJWMI-MEWQQHAOSA-N
MW357.34 g/mol
LogP1.20
Rot. Bonds6

About (2S,3S,4R,5R)-3-azido-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolane-2-carboxylic acid

(2S,3S,4R,5R)-3-azido-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolane-2-carboxylic acid (PubChem CID 10832159) has the molecular formula C13H15N3O7S and a molecular weight of 357.34 g/mol. Its IUPAC name is (2S,3S,4R,5R)-3-azido-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R)-3-azido-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolane-2-carboxylic acid
PubChem CID10832159
Molecular FormulaC13H15N3O7S
Molecular Weight357.34 g/mol
Exact Mass357.06
IUPAC Name(2S,3S,4R,5R)-3-azido-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolane-2-carboxylic acid
SMILESCO[C@@H]1O[C@H](C(=O)O)[C@H](N=[N+]=[N-])[C@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H15N3O7S/c1-7-3-5-8(6-4-7)24(19,20)23-11-9(15-16-14)10(12(17)18)22-13(11)21-2/h3-6,9-11,13H,1-2H3,(H,17,18)/t9-,10-,11+,13+/m0/s1
InChIKeyPSTFRMFSMYJWMI-MEWQQHAOSA-N
XLogP1.20
TPSA147.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,3S,4S,5R)-2-azido-3-fluoro-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 46223635
[(2R,3R,3aS,6S,6aS)-2-methoxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 4-methylbenzenesulfonate
CID 91305777
[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 154703451
[(2S,3R,4S,5R,6R)-2,5-dimethoxy-6-(methoxymethyl)-3-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate
CID 54131403
[(2R,3S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(diethoxyphosphorylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 10769270
[(2R,3R,4S,5S,6S)-6-methoxy-4-(4-methylphenyl)sulfonyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102328750
[(2R,3S,4S,5R)-3-[acetyl(methyl)amino]-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 98512350
[(2S,3R,4S,5S)-4-hydroxy-5-[(1S)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 87752334
[(4aR,6S,7R,8S,8aR)-6-methoxy-2-methyl-7-(4-methylphenyl)sulfonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
CID 131883617
(3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl) 4-methylbenzenesulfonate
CID 562827
[(2R,3S,4R,5R,6S)-2-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-5-phenylmethoxyoxan-3-yl] acetate
CID 14052139
[(2R,3R,4S,5S,6R)-6-methoxy-3-(4-methylphenyl)sulfonyloxy-4,5-bis(phenoxycarbonyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 99727703

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-3-azido-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R)-3-azido-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolane-2-carboxylic acid (CID 10832159) is (2S,3S,4R,5R)-3-azido-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R)-3-azido-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R)-3-azido-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolane-2-carboxylic acid is CO[C@@H]1O[C@H](C(=O)O)[C@H](N=[N+]=[N-])[C@H]1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S,3S,4R,5R)-3-azido-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolane-2-carboxylic acid?
The InChIKey is PSTFRMFSMYJWMI-MEWQQHAOSA-N. The full InChI is InChI=1S/C13H15N3O7S/c1-7-3-5-8(6-4-7)24(19,20)23-11-9(15-16-14)10(12(17)18)22-13(11)21-2/h3-6,9-11,13H,1-2H3,(H,17,18)/t9-,10-,11+,13+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-3-azido-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolane-2-carboxylic acid?
(2S,3S,4R,5R)-3-azido-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolane-2-carboxylic acid has a molecular weight of 357.34 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-3-azido-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolane-2-carboxylic acid is sourced from PubChem (CID 10832159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).