(2R)-1-(4-chlorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid

C12H15ClNO4S+ — CID 91310159

IUPAC(2R)-1-(4-chlorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO4S/c1-9-3-2-8-14(9,12(15)16)19(17,18)11-6-4-10(13)5-7-11/h4-7,9H,2-3,8H2,1H3/p+1/t9-,14?/m1/s1
InChIKeyDUJULNZLMYYJGY-UCWRFOARSA-O
MW304.77 g/mol
LogP2.71
Rot. Bonds2

About (2R)-1-(4-chlorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-(4-chlorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 91310159) has the molecular formula C12H15ClNO4S+ and a molecular weight of 304.77 g/mol. Its IUPAC name is (2R)-1-(4-chlorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(4-chlorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID91310159
Molecular FormulaC12H15ClNO4S+
Molecular Weight304.77 g/mol
Exact Mass304.04
IUPAC Name(2R)-1-(4-chlorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO4S/c1-9-3-2-8-14(9,12(15)16)19(17,18)11-6-4-10(13)5-7-11/h4-7,9H,2-3,8H2,1H3/p+1/t9-,14?/m1/s1
InChIKeyDUJULNZLMYYJGY-UCWRFOARSA-O
XLogP2.71
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 159988924
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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-chlorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-(4-chlorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 91310159) is (2R)-1-(4-chlorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-(4-chlorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-(4-chlorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CCC[N+]1(C(=O)O)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-1-(4-chlorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is DUJULNZLMYYJGY-UCWRFOARSA-O. The full InChI is InChI=1S/C12H14ClNO4S/c1-9-3-2-8-14(9,12(15)16)19(17,18)11-6-4-10(13)5-7-11/h4-7,9H,2-3,8H2,1H3/p+1/t9-,14?/m1/s1.
What are the key properties of (2R)-1-(4-chlorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-(4-chlorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 304.77 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-chlorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 91310159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).