(2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid

C13H15NO7S — CID 57088138

IUPAC(2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid
SMILESCc1ccc(S(=O)(=O)O[C@H]2C[C@H](C(=O)O)N(C(=O)O)C2)cc1
InChIInChI=1S/C13H15NO7S/c1-8-2-4-10(5-3-8)22(19,20)21-9-6-11(12(15)16)14(7-9)13(17)18/h2-5,9,11H,6-7H2,1H3,(H,15,16)(H,17,18)/t9-,11+/m0/s1
InChIKeyLBEQBTXAQXRZEG-GXSJLCMTSA-N
MW329.33 g/mol
LogP0.91
Rot. Bonds4

About (2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid

(2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid (PubChem CID 57088138) has the molecular formula C13H15NO7S and a molecular weight of 329.33 g/mol. Its IUPAC name is (2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid
PubChem CID57088138
Molecular FormulaC13H15NO7S
Molecular Weight329.33 g/mol
Exact Mass329.06
IUPAC Name(2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid
SMILESCc1ccc(S(=O)(=O)O[C@H]2C[C@H](C(=O)O)N(C(=O)O)C2)cc1
InChIInChI=1S/C13H15NO7S/c1-8-2-4-10(5-3-8)22(19,20)21-9-6-11(12(15)16)14(7-9)13(17)18/h2-5,9,11H,6-7H2,1H3,(H,15,16)(H,17,18)/t9-,11+/m0/s1
InChIKeyLBEQBTXAQXRZEG-GXSJLCMTSA-N
XLogP0.91
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 21132744
(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56590485
methyl (2S,4S)-1-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
CID 159587212
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 13425772
tert-butyl (2S,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 59898021
1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 59996114
(2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylic acid
CID 87450011
(1-acetylazetidin-3-yl) 4-methylbenzenesulfonate
CID 154632471
1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 162252898
6-(4-methylphenyl)sulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 146346588
3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane
CID 173127840
tert-butyl (2R,4S)-2-cyano-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 175981919

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid (CID 57088138) is (2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid is Cc1ccc(S(=O)(=O)O[C@H]2C[C@H](C(=O)O)N(C(=O)O)C2)cc1.
What is the InChIKey of (2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid?
The InChIKey is LBEQBTXAQXRZEG-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H15NO7S/c1-8-2-4-10(5-3-8)22(19,20)21-9-6-11(12(15)16)14(7-9)13(17)18/h2-5,9,11H,6-7H2,1H3,(H,15,16)(H,17,18)/t9-,11+/m0/s1.
What are the key properties of (2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid?
(2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid has a molecular weight of 329.33 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 57088138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).