[1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]phosphonic acid

C12H18NO5PS — CID 20718903

IUPAC[1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]phosphonic acid
SMILESCc1ccc(CS(=O)(=O)N2CCCC2P(=O)(O)O)cc1
InChIInChI=1S/C12H18NO5PS/c1-10-4-6-11(7-5-10)9-20(17,18)13-8-2-3-12(13)19(14,15)16/h4-7,12H,2-3,8-9H2,1H3,(H2,14,15,16)
InChIKeyCYWSXNOTEIOYJT-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.42
Rot. Bonds4

About [1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]phosphonic acid

[1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]phosphonic acid (PubChem CID 20718903) has the molecular formula C12H18NO5PS and a molecular weight of 319.32 g/mol. Its IUPAC name is [1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]phosphonic acid.

Molecular Properties

Compound Name[1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]phosphonic acid
PubChem CID20718903
Molecular FormulaC12H18NO5PS
Molecular Weight319.32 g/mol
Exact Mass319.06
IUPAC Name[1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]phosphonic acid
SMILESCc1ccc(CS(=O)(=O)N2CCCC2P(=O)(O)O)cc1
InChIInChI=1S/C12H18NO5PS/c1-10-4-6-11(7-5-10)9-20(17,18)13-8-2-3-12(13)19(14,15)16/h4-7,12H,2-3,8-9H2,1H3,(H2,14,15,16)
InChIKeyCYWSXNOTEIOYJT-UHFFFAOYSA-N
XLogP1.42
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine
CID 20718917
2-cyclopropyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine
CID 110871849
4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 110314596
N-methyl-1-[(4-methylphenyl)methylsulfonyl]piperidin-3-amine
CID 110868419
[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 94015684
3-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine
CID 110749809
(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
1-(4-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]methanesulfonamide
CID 110750308
[4-[(2-ethylpyrrolidin-1-yl)sulfonylmethyl]phenyl]methanamine
CID 54885835
ethyl 1-[(4-methylphenyl)methylsulfonyl]piperidine-3-carboxylate
CID 110756011
(2R,3R)-1-[(4-fluorophenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105377
(4-methylphenyl)methylsulfonylmethylphosphonic acid
CID 141044497

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]phosphonic acid?
The IUPAC name of [1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]phosphonic acid (CID 20718903) is [1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]phosphonic acid.
What is the SMILES notation for [1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]phosphonic acid?
The canonical SMILES for [1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]phosphonic acid is Cc1ccc(CS(=O)(=O)N2CCCC2P(=O)(O)O)cc1.
What is the InChIKey of [1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]phosphonic acid?
The InChIKey is CYWSXNOTEIOYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO5PS/c1-10-4-6-11(7-5-10)9-20(17,18)13-8-2-3-12(13)19(14,15)16/h4-7,12H,2-3,8-9H2,1H3,(H2,14,15,16).
What are the key properties of [1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]phosphonic acid?
[1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]phosphonic acid has a molecular weight of 319.32 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]phosphonic acid is sourced from PubChem (CID 20718903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).