4-fluoro-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid

C14H16FNO4S — CID 80555458

IUPAC4-fluoro-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid
SMILESO=C(CSc1cc(C(=O)O)ccc1F)NCC1CCCO1
InChIInChI=1S/C14H16FNO4S/c15-11-4-3-9(14(18)19)6-12(11)21-8-13(17)16-7-10-2-1-5-20-10/h3-4,6,10H,1-2,5,7-8H2,(H,16,17)(H,18,19)
InChIKeyMUVCVWRCJKILDS-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.91
Rot. Bonds6

About 4-fluoro-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid

4-fluoro-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid (PubChem CID 80555458) has the molecular formula C14H16FNO4S and a molecular weight of 313.35 g/mol. Its IUPAC name is 4-fluoro-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid
PubChem CID80555458
Molecular FormulaC14H16FNO4S
Molecular Weight313.35 g/mol
Exact Mass313.08
IUPAC Name4-fluoro-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid
SMILESO=C(CSc1cc(C(=O)O)ccc1F)NCC1CCCO1
InChIInChI=1S/C14H16FNO4S/c15-11-4-3-9(14(18)19)6-12(11)21-8-13(17)16-7-10-2-1-5-20-10/h3-4,6,10H,1-2,5,7-8H2,(H,16,17)(H,18,19)
InChIKeyMUVCVWRCJKILDS-UHFFFAOYSA-N
XLogP1.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid?
The IUPAC name of 4-fluoro-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid (CID 80555458) is 4-fluoro-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid?
The canonical SMILES for 4-fluoro-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid is O=C(CSc1cc(C(=O)O)ccc1F)NCC1CCCO1.
What is the InChIKey of 4-fluoro-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid?
The InChIKey is MUVCVWRCJKILDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4S/c15-11-4-3-9(14(18)19)6-12(11)21-8-13(17)16-7-10-2-1-5-20-10/h3-4,6,10H,1-2,5,7-8H2,(H,16,17)(H,18,19).
What are the key properties of 4-fluoro-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid?
4-fluoro-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid has a molecular weight of 313.35 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid is sourced from PubChem (CID 80555458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).