4-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]piperidine-1-carboxylic acid

C20H23NO5S — CID 134306947

IUPAC4-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]piperidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OCc2ccccc2C2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C20H23NO5S/c1-15-6-8-18(9-7-15)27(24,25)26-14-17-4-2-3-5-19(17)16-10-12-21(13-11-16)20(22)23/h2-9,16H,10-14H2,1H3,(H,22,23)
InChIKeyKEAIPPYMIZPIDA-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.76
Rot. Bonds5

About 4-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]piperidine-1-carboxylic acid

4-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]piperidine-1-carboxylic acid (PubChem CID 134306947) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 4-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]piperidine-1-carboxylic acid
PubChem CID134306947
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name4-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]piperidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OCc2ccccc2C2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C20H23NO5S/c1-15-6-8-18(9-7-15)27(24,25)26-14-17-4-2-3-5-19(17)16-10-12-21(13-11-16)20(22)23/h2-9,16H,10-14H2,1H3,(H,22,23)
InChIKeyKEAIPPYMIZPIDA-UHFFFAOYSA-N
XLogP3.76
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-methyl-1-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]propan-2-yl]piperidine-1-carboxylic acid
CID 175389009
(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 89159066
4-[2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylic acid
CID 69142231
(2-methylphenyl)methyl 4-methylbenzenesulfonate
CID 22244921
4-[1-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
CID 175969153
4-[2-[3-(4-methylphenyl)sulfonyloxypropoxy]ethoxy]piperidine-1-carboxylic acid
CID 174205880
(2-cyclopropylphenyl)methyl trifluoromethanesulfonate
CID 102621470
tert-butyl 4-[2-(methylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid);methylsulfonyl methanesulfonate
CID 161345666
4-methyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
CID 141134437
3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane
CID 173127840
3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 130297123
[(15S,16S)-16-[(4-methylphenyl)sulfonyloxymethyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl 4-methylbenzenesulfonate
CID 12556923

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]piperidine-1-carboxylic acid (CID 134306947) is 4-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]piperidine-1-carboxylic acid is Cc1ccc(S(=O)(=O)OCc2ccccc2C2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]piperidine-1-carboxylic acid?
The InChIKey is KEAIPPYMIZPIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-15-6-8-18(9-7-15)27(24,25)26-14-17-4-2-3-5-19(17)16-10-12-21(13-11-16)20(22)23/h2-9,16H,10-14H2,1H3,(H,22,23).
What are the key properties of 4-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]piperidine-1-carboxylic acid?
4-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]piperidine-1-carboxylic acid has a molecular weight of 389.47 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 134306947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).