[(2R,4S,5R)-2-isocyano-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate

C20H21NO7S2 — CID 170519524

IUPAC[(2R,4S,5R)-2-isocyano-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate
SMILES[C-]#[N+][C@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)CO1
InChIInChI=1S/C20H21NO7S2/c1-14-4-8-16(9-5-14)29(22,23)27-18-12-20(21-3)26-13-19(18)28-30(24,25)17-10-6-15(2)7-11-17/h4-11,18-20H,12-13H2,1-2H3/t18-,19+,20+/m0/s1
InChIKeyPUDZRRWYHXMDRL-XUVXKRRUSA-N
MW451.52 g/mol
LogP2.82
Rot. Bonds6

About [(2R,4S,5R)-2-isocyano-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate

[(2R,4S,5R)-2-isocyano-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate (PubChem CID 170519524) has the molecular formula C20H21NO7S2 and a molecular weight of 451.52 g/mol. Its IUPAC name is [(2R,4S,5R)-2-isocyano-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,4S,5R)-2-isocyano-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate
PubChem CID170519524
Molecular FormulaC20H21NO7S2
Molecular Weight451.52 g/mol
Exact Mass451.08
IUPAC Name[(2R,4S,5R)-2-isocyano-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate
SMILES[C-]#[N+][C@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)CO1
InChIInChI=1S/C20H21NO7S2/c1-14-4-8-16(9-5-14)29(22,23)27-18-12-20(21-3)26-13-19(18)28-30(24,25)17-10-6-15(2)7-11-17/h4-11,18-20H,12-13H2,1-2H3/t18-,19+,20+/m0/s1
InChIKeyPUDZRRWYHXMDRL-XUVXKRRUSA-N
XLogP2.82
TPSA100.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
[(3S,3aR,6S,6aS)-6-bromo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzenesulfonate
CID 87179116
[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 87301305
(6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-methylbenzenesulfonate
CID 76606887
[(3aR,6S,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 11482993
[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
CID 98121390
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] 4-methylbenzenesulfonate
CID 94037460
[(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 11887721
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
(4-methoxypyrrolidin-3-yl) 4-methylbenzenesulfonate
CID 72790248
(2-methyloxan-3-yl) 4-methylbenzenesulfonate
CID 162523624
[(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 88902214

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-2-isocyano-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,4S,5R)-2-isocyano-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate (CID 170519524) is [(2R,4S,5R)-2-isocyano-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,4S,5R)-2-isocyano-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,4S,5R)-2-isocyano-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate is [C-]#[N+][C@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)CO1.
What is the InChIKey of [(2R,4S,5R)-2-isocyano-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate?
The InChIKey is PUDZRRWYHXMDRL-XUVXKRRUSA-N. The full InChI is InChI=1S/C20H21NO7S2/c1-14-4-8-16(9-5-14)29(22,23)27-18-12-20(21-3)26-13-19(18)28-30(24,25)17-10-6-15(2)7-11-17/h4-11,18-20H,12-13H2,1-2H3/t18-,19+,20+/m0/s1.
What are the key properties of [(2R,4S,5R)-2-isocyano-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate?
[(2R,4S,5R)-2-isocyano-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate has a molecular weight of 451.52 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-2-isocyano-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 170519524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).