3-piperidin-1-ylsulfonylbenzoic acid

C12H15NO4S — CID 767889

IUPAC3-piperidin-1-ylsulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C12H15NO4S/c14-12(15)10-5-4-6-11(9-10)18(16,17)13-7-2-1-3-8-13/h4-6,9H,1-3,7-8H2,(H,14,15)
InChIKeyQRFCJPBEPZZXEE-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.56
Rot. Bonds3

About 3-piperidin-1-ylsulfonylbenzoic acid

3-piperidin-1-ylsulfonylbenzoic acid (PubChem CID 767889) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-piperidin-1-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-piperidin-1-ylsulfonylbenzoic acid
PubChem CID767889
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name3-piperidin-1-ylsulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C12H15NO4S/c14-12(15)10-5-4-6-11(9-10)18(16,17)13-7-2-1-3-8-13/h4-6,9H,1-3,7-8H2,(H,14,15)
InChIKeyQRFCJPBEPZZXEE-UHFFFAOYSA-N
XLogP1.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ylsulfonylbenzoic acid?
The IUPAC name of 3-piperidin-1-ylsulfonylbenzoic acid (CID 767889) is 3-piperidin-1-ylsulfonylbenzoic acid.
What is the SMILES notation for 3-piperidin-1-ylsulfonylbenzoic acid?
The canonical SMILES for 3-piperidin-1-ylsulfonylbenzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 3-piperidin-1-ylsulfonylbenzoic acid?
The InChIKey is QRFCJPBEPZZXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c14-12(15)10-5-4-6-11(9-10)18(16,17)13-7-2-1-3-8-13/h4-6,9H,1-3,7-8H2,(H,14,15).
What are the key properties of 3-piperidin-1-ylsulfonylbenzoic acid?
3-piperidin-1-ylsulfonylbenzoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ylsulfonylbenzoic acid is sourced from PubChem (CID 767889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).