2-fluoro-5-piperidin-1-ylsulfonylbenzoic acid

C12H14FNO4S — CID 3245251

IUPAC2-fluoro-5-piperidin-1-ylsulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCCC2)ccc1F
InChIInChI=1S/C12H14FNO4S/c13-11-5-4-9(8-10(11)12(15)16)19(17,18)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKeyYOECPINOZONGBJ-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.70
Rot. Bonds3

About 2-fluoro-5-piperidin-1-ylsulfonylbenzoic acid

2-fluoro-5-piperidin-1-ylsulfonylbenzoic acid (PubChem CID 3245251) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-fluoro-5-piperidin-1-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-piperidin-1-ylsulfonylbenzoic acid
PubChem CID3245251
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name2-fluoro-5-piperidin-1-ylsulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCCC2)ccc1F
InChIInChI=1S/C12H14FNO4S/c13-11-5-4-9(8-10(11)12(15)16)19(17,18)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKeyYOECPINOZONGBJ-UHFFFAOYSA-N
XLogP1.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-piperidin-1-ylsulfonylbenzoic acid?
The IUPAC name of 2-fluoro-5-piperidin-1-ylsulfonylbenzoic acid (CID 3245251) is 2-fluoro-5-piperidin-1-ylsulfonylbenzoic acid.
What is the SMILES notation for 2-fluoro-5-piperidin-1-ylsulfonylbenzoic acid?
The canonical SMILES for 2-fluoro-5-piperidin-1-ylsulfonylbenzoic acid is O=C(O)c1cc(S(=O)(=O)N2CCCCC2)ccc1F.
What is the InChIKey of 2-fluoro-5-piperidin-1-ylsulfonylbenzoic acid?
The InChIKey is YOECPINOZONGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c13-11-5-4-9(8-10(11)12(15)16)19(17,18)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,15,16).
What are the key properties of 2-fluoro-5-piperidin-1-ylsulfonylbenzoic acid?
2-fluoro-5-piperidin-1-ylsulfonylbenzoic acid has a molecular weight of 287.31 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-piperidin-1-ylsulfonylbenzoic acid is sourced from PubChem (CID 3245251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).