[(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate

C25H27NO6S2 — CID 98044880

IUPAC[(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CN(Cc3ccccc3)C[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H27NO6S2/c1-19-8-12-22(13-9-19)33(27,28)31-24-17-26(16-21-6-4-3-5-7-21)18-25(24)32-34(29,30)23-14-10-20(2)11-15-23/h3-15,24-25H,16-18H2,1-2H3/t24-,25-/m0/s1
InChIKeyAIFJHMSGSPJHOH-DQEYMECFSA-N
MW501.63 g/mol
LogP3.67
Rot. Bonds8

About [(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate

[(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate (PubChem CID 98044880) has the molecular formula C25H27NO6S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is [(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate
PubChem CID98044880
Molecular FormulaC25H27NO6S2
Molecular Weight501.63 g/mol
Exact Mass501.13
IUPAC Name[(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CN(Cc3ccccc3)C[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H27NO6S2/c1-19-8-12-22(13-9-19)33(27,28)31-24-17-26(16-21-6-4-3-5-7-21)18-25(24)32-34(29,30)23-14-10-20(2)11-15-23/h3-15,24-25H,16-18H2,1-2H3/t24-,25-/m0/s1
InChIKeyAIFJHMSGSPJHOH-DQEYMECFSA-N
XLogP3.67
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-benzyl-4,4-difluoropyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 125492485
3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
CID 74600347
N-(1-benzylazetidin-3-yl)-4-methylbenzenesulfonamide
CID 11324550
[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl] methanesulfonate
CID 90273982
[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
CID 10383848
[(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 88902214
[(3R,4R)-1-benzyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-yl] acetate
CID 24783884
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate
CID 58624930
benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 72529595
[(1R,2R,3R,5R)-2,3-dihydroxy-5-phenylmethoxycyclohexyl] 4-methylbenzenesulfonate
CID 15428198
[(1R,3S,4R,5R,6S)-2-oxo-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 4-methylbenzenesulfonate
CID 10723334

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate (CID 98044880) is [(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2CN(Cc3ccccc3)C[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate?
The InChIKey is AIFJHMSGSPJHOH-DQEYMECFSA-N. The full InChI is InChI=1S/C25H27NO6S2/c1-19-8-12-22(13-9-19)33(27,28)31-24-17-26(16-21-6-4-3-5-7-21)18-25(24)32-34(29,30)23-14-10-20(2)11-15-23/h3-15,24-25H,16-18H2,1-2H3/t24-,25-/m0/s1.
What are the key properties of [(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate?
[(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate has a molecular weight of 501.63 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 98044880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).