[(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] methanesulfonate

C27H29NO6S — CID 14603589

IUPAC[(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C#N)OCc1ccccc1
InChIInChI=1S/C27H29NO6S/c1-35(29,30)34-26(21-31-18-22-11-5-2-6-12-22)27(33-20-24-15-9-4-10-16-24)25(17-28)32-19-23-13-7-3-8-14-23/h2-16,25-27H,18-21H2,1H3/t25-,26-,27+/m1/s1
InChIKeyXBWJJECDNWLMDT-PFBJBMPXSA-N
MW495.60 g/mol
LogP4.24
Rot. Bonds14

About [(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] methanesulfonate

[(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] methanesulfonate (PubChem CID 14603589) has the molecular formula C27H29NO6S and a molecular weight of 495.60 g/mol. Its IUPAC name is [(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] methanesulfonate
PubChem CID14603589
Molecular FormulaC27H29NO6S
Molecular Weight495.60 g/mol
Exact Mass495.17
IUPAC Name[(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C#N)OCc1ccccc1
InChIInChI=1S/C27H29NO6S/c1-35(29,30)34-26(21-31-18-22-11-5-2-6-12-22)27(33-20-24-15-9-4-10-16-24)25(17-28)32-19-23-13-7-3-8-14-23/h2-16,25-27H,18-21H2,1H3/t25-,26-,27+/m1/s1
InChIKeyXBWJJECDNWLMDT-PFBJBMPXSA-N
XLogP4.24
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] methanesulfonate with MolForge

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Related Compounds

4-Benzhydryloxy-5-benzyl-5-ethyl-oxathiole 2,2-dioxide
CID 25257205
(4S,5R)-5-phenylmethoxy-4-(phenylmethoxymethyl)-1,3,2-dioxathiane 2,2-dioxide
CID 11325992
(2R,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thiol
CID 53806021
[(5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
CID 118108759
(3S)-3-{2-[(Methanesulfonyl)oxy]ethoxy}-4-(triphenylmethoxy)butyl methanesulfonate
CID 10209387
(2s,3s)-1,4-Bis(benzyloxy)butane-2,3-diyl dimethanesulfonate
CID 258048
[(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] 2,2-dimethylpropanoate
CID 11656295
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile
CID 14035476
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile
CID 14035477
[(2S,3R,4S)-4-cyano-1-(4-methoxyphenyl)-3,4-bis(phenylmethoxy)butan-2-yl] methanesulfonate
CID 14164226
[(2S)-1-hexadecoxy-3-trityloxypropan-2-yl] methanesulfonate
CID 15432990
(2R,3S)-2-[1,2-bis(phenylmethoxy)ethyl]-3-phenylmethoxy-2,3-dihydrothiophene 1,1-dioxide
CID 45139734

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] methanesulfonate?
The IUPAC name of [(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] methanesulfonate (CID 14603589) is [(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] methanesulfonate?
The canonical SMILES for [(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] methanesulfonate is CS(=O)(=O)O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C#N)OCc1ccccc1.
What is the InChIKey of [(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] methanesulfonate?
The InChIKey is XBWJJECDNWLMDT-PFBJBMPXSA-N. The full InChI is InChI=1S/C27H29NO6S/c1-35(29,30)34-26(21-31-18-22-11-5-2-6-12-22)27(33-20-24-15-9-4-10-16-24)25(17-28)32-19-23-13-7-3-8-14-23/h2-16,25-27H,18-21H2,1H3/t25-,26-,27+/m1/s1.
What are the key properties of [(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] methanesulfonate?
[(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] methanesulfonate has a molecular weight of 495.60 g/mol, XLogP of 4.24, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] methanesulfonate is sourced from PubChem (CID 14603589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).