[(2R,3R)-3-cyano-2-hydroxy-4-trityloxybutyl] 4-methylbenzenesulfonate

C31H29NO5S — CID 10918441

IUPAC[(2R,3R)-3-cyano-2-hydroxy-4-trityloxybutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O)[C@H](C#N)COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H29NO5S/c1-24-17-19-29(20-18-24)38(34,35)37-23-30(33)25(21-32)22-36-31(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-20,25,30,33H,22-23H2,1H3/t25-,30+/m1/s1
InChIKeyBBEXYJWHUCWPEQ-RNAHPLFWSA-N
MW527.64 g/mol
LogP5.21
Rot. Bonds11

About [(2R,3R)-3-cyano-2-hydroxy-4-trityloxybutyl] 4-methylbenzenesulfonate

[(2R,3R)-3-cyano-2-hydroxy-4-trityloxybutyl] 4-methylbenzenesulfonate (PubChem CID 10918441) has the molecular formula C31H29NO5S and a molecular weight of 527.64 g/mol. Its IUPAC name is [(2R,3R)-3-cyano-2-hydroxy-4-trityloxybutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R)-3-cyano-2-hydroxy-4-trityloxybutyl] 4-methylbenzenesulfonate
PubChem CID10918441
Molecular FormulaC31H29NO5S
Molecular Weight527.64 g/mol
Exact Mass527.18
IUPAC Name[(2R,3R)-3-cyano-2-hydroxy-4-trityloxybutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O)[C@H](C#N)COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H29NO5S/c1-24-17-19-29(20-18-24)38(34,35)37-23-30(33)25(21-32)22-36-31(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-20,25,30,33H,22-23H2,1H3/t25-,30+/m1/s1
InChIKeyBBEXYJWHUCWPEQ-RNAHPLFWSA-N
XLogP5.21
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.64
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 137498681
[(2R,3S,4S)-3,4-dihydroxy-1-oxo-5-trityloxypentan-2-yl] 4-methylbenzenesulfonate
CID 54236070
[(2S)-2,5-dihydroxy-5,5-diphenylpentyl] 4-methylbenzenesulfonate
CID 10982826
3-trityloxypropyl 4-methylbenzenesulfonate
CID 24824425
bis(2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate);2-[2-[2-[2-[2-[2-[2-(2-trityloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 165094652
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
(2-amino-2-cyanoethyl) 4-methylbenzenesulfonate
CID 14656670
4-[3-(3-trityloxypropoxy)propoxy]butyl 4-methylbenzenesulfonate
CID 140899110

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-cyano-2-hydroxy-4-trityloxybutyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R)-3-cyano-2-hydroxy-4-trityloxybutyl] 4-methylbenzenesulfonate (CID 10918441) is [(2R,3R)-3-cyano-2-hydroxy-4-trityloxybutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R)-3-cyano-2-hydroxy-4-trityloxybutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R)-3-cyano-2-hydroxy-4-trityloxybutyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](O)[C@H](C#N)COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(2R,3R)-3-cyano-2-hydroxy-4-trityloxybutyl] 4-methylbenzenesulfonate?
The InChIKey is BBEXYJWHUCWPEQ-RNAHPLFWSA-N. The full InChI is InChI=1S/C31H29NO5S/c1-24-17-19-29(20-18-24)38(34,35)37-23-30(33)25(21-32)22-36-31(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-20,25,30,33H,22-23H2,1H3/t25-,30+/m1/s1.
What are the key properties of [(2R,3R)-3-cyano-2-hydroxy-4-trityloxybutyl] 4-methylbenzenesulfonate?
[(2R,3R)-3-cyano-2-hydroxy-4-trityloxybutyl] 4-methylbenzenesulfonate has a molecular weight of 527.64 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-cyano-2-hydroxy-4-trityloxybutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10918441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).