[(2R,3S)-2-methyl-1-methylsulfonylpyrrolidin-3-yl] 4-methylbenzenesulfonate

C13H19NO5S2 — CID 102465953

IUPAC[(2R,3S)-2-methyl-1-methylsulfonylpyrrolidin-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CCN(S(C)(=O)=O)[C@@H]2C)cc1
InChIInChI=1S/C13H19NO5S2/c1-10-4-6-12(7-5-10)21(17,18)19-13-8-9-14(11(13)2)20(3,15)16/h4-7,11,13H,8-9H2,1-3H3/t11-,13+/m1/s1
InChIKeyMTGWIVVBXLCZTJ-YPMHNXCESA-N
MW333.43 g/mol
LogP1.12
Rot. Bonds4

About [(2R,3S)-2-methyl-1-methylsulfonylpyrrolidin-3-yl] 4-methylbenzenesulfonate

[(2R,3S)-2-methyl-1-methylsulfonylpyrrolidin-3-yl] 4-methylbenzenesulfonate (PubChem CID 102465953) has the molecular formula C13H19NO5S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is [(2R,3S)-2-methyl-1-methylsulfonylpyrrolidin-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S)-2-methyl-1-methylsulfonylpyrrolidin-3-yl] 4-methylbenzenesulfonate
PubChem CID102465953
Molecular FormulaC13H19NO5S2
Molecular Weight333.43 g/mol
Exact Mass333.07
IUPAC Name[(2R,3S)-2-methyl-1-methylsulfonylpyrrolidin-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CCN(S(C)(=O)=O)[C@@H]2C)cc1
InChIInChI=1S/C13H19NO5S2/c1-10-4-6-12(7-5-10)21(17,18)19-13-8-9-14(11(13)2)20(3,15)16/h4-7,11,13H,8-9H2,1-3H3/t11-,13+/m1/s1
InChIKeyMTGWIVVBXLCZTJ-YPMHNXCESA-N
XLogP1.12
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
CID 98121390
(2-methyloxan-3-yl) 4-methylbenzenesulfonate
CID 162523624
[(1S,2S,3S,5S,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163780
[(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163781
[(1S,2R)-2,5,5-trideuterio-2-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 23270689
tert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 125180404
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-methyl-1-methylsulfonylpyrrolidin-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S)-2-methyl-1-methylsulfonylpyrrolidin-3-yl] 4-methylbenzenesulfonate (CID 102465953) is [(2R,3S)-2-methyl-1-methylsulfonylpyrrolidin-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S)-2-methyl-1-methylsulfonylpyrrolidin-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S)-2-methyl-1-methylsulfonylpyrrolidin-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2CCN(S(C)(=O)=O)[C@@H]2C)cc1.
What is the InChIKey of [(2R,3S)-2-methyl-1-methylsulfonylpyrrolidin-3-yl] 4-methylbenzenesulfonate?
The InChIKey is MTGWIVVBXLCZTJ-YPMHNXCESA-N. The full InChI is InChI=1S/C13H19NO5S2/c1-10-4-6-12(7-5-10)21(17,18)19-13-8-9-14(11(13)2)20(3,15)16/h4-7,11,13H,8-9H2,1-3H3/t11-,13+/m1/s1.
What are the key properties of [(2R,3S)-2-methyl-1-methylsulfonylpyrrolidin-3-yl] 4-methylbenzenesulfonate?
[(2R,3S)-2-methyl-1-methylsulfonylpyrrolidin-3-yl] 4-methylbenzenesulfonate has a molecular weight of 333.43 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-methyl-1-methylsulfonylpyrrolidin-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102465953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).