[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methyl methanesulfonate

C35H33NO5S3 — CID 86584832

IUPAC[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C35H33NO5S3/c1-43(37,38)41-26-32-24-33(25-36(32)44(39,40)34-22-21-27-13-11-12-14-28(27)23-34)42-35(29-15-5-2-6-16-29,30-17-7-3-8-18-30)31-19-9-4-10-20-31/h2-23,32-33H,24-26H2,1H3/t32-,33+/m0/s1
InChIKeyIVMBNLUNZLCGCX-JHOUSYSJSA-N
MW643.85 g/mol
LogP6.67
Rot. Bonds10

About [(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methyl methanesulfonate

[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methyl methanesulfonate (PubChem CID 86584832) has the molecular formula C35H33NO5S3 and a molecular weight of 643.85 g/mol. Its IUPAC name is [(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methyl methanesulfonate
PubChem CID86584832
Molecular FormulaC35H33NO5S3
Molecular Weight643.85 g/mol
Exact Mass643.15
IUPAC Name[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C35H33NO5S3/c1-43(37,38)41-26-32-24-33(25-36(32)44(39,40)34-22-21-27-13-11-12-14-28(27)23-34)42-35(29-15-5-2-6-16-29,30-17-7-3-8-18-30)31-19-9-4-10-20-31/h2-23,32-33H,24-26H2,1H3/t32-,33+/m0/s1
InChIKeyIVMBNLUNZLCGCX-JHOUSYSJSA-N
XLogP6.67
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.85
LogP ≤ 56.67
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methyl methanesulfonate?
The IUPAC name of [(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methyl methanesulfonate (CID 86584832) is [(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@@H]1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of [(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methyl methanesulfonate?
The InChIKey is IVMBNLUNZLCGCX-JHOUSYSJSA-N. The full InChI is InChI=1S/C35H33NO5S3/c1-43(37,38)41-26-32-24-33(25-36(32)44(39,40)34-22-21-27-13-11-12-14-28(27)23-34)42-35(29-15-5-2-6-16-29,30-17-7-3-8-18-30)31-19-9-4-10-20-31/h2-23,32-33H,24-26H2,1H3/t32-,33+/m0/s1.
What are the key properties of [(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methyl methanesulfonate?
[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methyl methanesulfonate has a molecular weight of 643.85 g/mol, XLogP of 6.67, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 86584832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).