1-(5-carboxy-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid

C14H17NO6S — CID 973068

IUPAC1-(5-carboxy-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C14H17NO6S/c1-9-2-3-11(14(18)19)8-12(9)22(20,21)15-6-4-10(5-7-15)13(16)17/h2-3,8,10H,4-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyUXCGNBSXKWDWDK-UHFFFAOYSA-N
MW327.36 g/mol
LogP1.18
Rot. Bonds4

About 1-(5-carboxy-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid

1-(5-carboxy-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 973068) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is 1-(5-carboxy-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-carboxy-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid
PubChem CID973068
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Name1-(5-carboxy-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C14H17NO6S/c1-9-2-3-11(14(18)19)8-12(9)22(20,21)15-6-4-10(5-7-15)13(16)17/h2-3,8,10H,4-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyUXCGNBSXKWDWDK-UHFFFAOYSA-N
XLogP1.18
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-carboxy-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(5-carboxy-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid (CID 973068) is 1-(5-carboxy-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(5-carboxy-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(5-carboxy-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-(5-carboxy-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is UXCGNBSXKWDWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6S/c1-9-2-3-11(14(18)19)8-12(9)22(20,21)15-6-4-10(5-7-15)13(16)17/h2-3,8,10H,4-7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 1-(5-carboxy-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid?
1-(5-carboxy-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 327.36 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-carboxy-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 973068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).