[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-2-yl]methyl 4-methylbenzenesulfonate

C26H29NO8S3 — CID 15629271

IUPAC[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H](OS(=O)(=O)c3ccc(C)cc3)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H29NO8S3/c1-19-4-10-24(11-5-19)36(28,29)27-17-23(35-38(32,33)26-14-8-21(3)9-15-26)16-22(27)18-34-37(30,31)25-12-6-20(2)7-13-25/h4-15,22-23H,16-18H2,1-3H3/t22-,23+/m0/s1
InChIKeyUJDJLZINFVKBBH-XZOQPEGZSA-N
MW579.72 g/mol
LogP3.55
Rot. Bonds9

About [(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-2-yl]methyl 4-methylbenzenesulfonate

[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 15629271) has the molecular formula C26H29NO8S3 and a molecular weight of 579.72 g/mol. Its IUPAC name is [(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID15629271
Molecular FormulaC26H29NO8S3
Molecular Weight579.72 g/mol
Exact Mass579.11
IUPAC Name[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H](OS(=O)(=O)c3ccc(C)cc3)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H29NO8S3/c1-19-4-10-24(11-5-19)36(28,29)27-17-23(35-38(32,33)26-14-8-21(3)9-15-26)16-22(27)18-34-37(30,31)25-12-6-20(2)7-13-25/h4-15,22-23H,16-18H2,1-3H3/t22-,23+/m0/s1
InChIKeyUJDJLZINFVKBBH-XZOQPEGZSA-N
XLogP3.55
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.72
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-2-yl]methyl 4-methylbenzenesulfonate (CID 15629271) is [(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H](OS(=O)(=O)c3ccc(C)cc3)CN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is UJDJLZINFVKBBH-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H29NO8S3/c1-19-4-10-24(11-5-19)36(28,29)27-17-23(35-38(32,33)26-14-8-21(3)9-15-26)16-22(27)18-34-37(30,31)25-12-6-20(2)7-13-25/h4-15,22-23H,16-18H2,1-3H3/t22-,23+/m0/s1.
What are the key properties of [(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 579.72 g/mol, XLogP of 3.55, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 15629271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).