4-methylsulfonyloxy-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid

C17H19NO7S2 — CID 22671829

IUPAC4-methylsulfonyloxy-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid
SMILESCS(=O)(=O)OC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1C(=O)O
InChIInChI=1S/C17H19NO7S2/c1-26(21,22)25-16-8-9-18(11-15(16)17(19)20)27(23,24)14-7-6-12-4-2-3-5-13(12)10-14/h2-7,10,15-16H,8-9,11H2,1H3,(H,19,20)
InChIKeyDIZQGTRZPNCQOY-UHFFFAOYSA-N
MW413.47 g/mol
LogP1.28
Rot. Bonds5

About 4-methylsulfonyloxy-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid

4-methylsulfonyloxy-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid (PubChem CID 22671829) has the molecular formula C17H19NO7S2 and a molecular weight of 413.47 g/mol. Its IUPAC name is 4-methylsulfonyloxy-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methylsulfonyloxy-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid
PubChem CID22671829
Molecular FormulaC17H19NO7S2
Molecular Weight413.47 g/mol
Exact Mass413.06
IUPAC Name4-methylsulfonyloxy-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid
SMILESCS(=O)(=O)OC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1C(=O)O
InChIInChI=1S/C17H19NO7S2/c1-26(21,22)25-16-8-9-18(11-15(16)17(19)20)27(23,24)14-7-6-12-4-2-3-5-13(12)10-14/h2-7,10,15-16H,8-9,11H2,1H3,(H,19,20)
InChIKeyDIZQGTRZPNCQOY-UHFFFAOYSA-N
XLogP1.28
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyloxy-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 4-methylsulfonyloxy-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid (CID 22671829) is 4-methylsulfonyloxy-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 4-methylsulfonyloxy-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 4-methylsulfonyloxy-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid is CS(=O)(=O)OC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1C(=O)O.
What is the InChIKey of 4-methylsulfonyloxy-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid?
The InChIKey is DIZQGTRZPNCQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO7S2/c1-26(21,22)25-16-8-9-18(11-15(16)17(19)20)27(23,24)14-7-6-12-4-2-3-5-13(12)10-14/h2-7,10,15-16H,8-9,11H2,1H3,(H,19,20).
What are the key properties of 4-methylsulfonyloxy-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid?
4-methylsulfonyloxy-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid has a molecular weight of 413.47 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyloxy-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 22671829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).