4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfonylbenzoic acid

C20H19NO6S — CID 7260677

IUPAC4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1
InChIInChI=1S/C20H19NO6S/c22-17-13-20(27-18-4-2-1-3-16(17)18)9-11-21(12-10-20)28(25,26)15-7-5-14(6-8-15)19(23)24/h1-8H,9-13H2,(H,23,24)
InChIKeyZOMBCWJJCLUTRL-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.57
Rot. Bonds3

About 4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfonylbenzoic acid

4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfonylbenzoic acid (PubChem CID 7260677) has the molecular formula C20H19NO6S and a molecular weight of 401.44 g/mol. Its IUPAC name is 4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfonylbenzoic acid
PubChem CID7260677
Molecular FormulaC20H19NO6S
Molecular Weight401.44 g/mol
Exact Mass401.09
IUPAC Name4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1
InChIInChI=1S/C20H19NO6S/c22-17-13-20(27-18-4-2-1-3-16(17)18)9-11-21(12-10-20)28(25,26)15-7-5-14(6-8-15)19(23)24/h1-8H,9-13H2,(H,23,24)
InChIKeyZOMBCWJJCLUTRL-UHFFFAOYSA-N
XLogP2.57
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfonylbenzoic acid?
The IUPAC name of 4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfonylbenzoic acid (CID 7260677) is 4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfonylbenzoic acid.
What is the SMILES notation for 4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfonylbenzoic acid?
The canonical SMILES for 4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1.
What is the InChIKey of 4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfonylbenzoic acid?
The InChIKey is ZOMBCWJJCLUTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6S/c22-17-13-20(27-18-4-2-1-3-16(17)18)9-11-21(12-10-20)28(25,26)15-7-5-14(6-8-15)19(23)24/h1-8H,9-13H2,(H,23,24).
What are the key properties of 4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfonylbenzoic acid?
4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfonylbenzoic acid has a molecular weight of 401.44 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfonylbenzoic acid is sourced from PubChem (CID 7260677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).