5-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid

C12H14FNO3S — CID 55171743

IUPAC5-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid
SMILESO=C(O)c1cc(F)ccc1CN1CCS(=O)CC1
InChIInChI=1S/C12H14FNO3S/c13-10-2-1-9(11(7-10)12(15)16)8-14-3-5-18(17)6-4-14/h1-2,7H,3-6,8H2,(H,15,16)
InChIKeyWOAHYGLZVBCYJS-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.09
Rot. Bonds3

About 5-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid

5-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid (PubChem CID 55171743) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is 5-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid
PubChem CID55171743
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC Name5-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid
SMILESO=C(O)c1cc(F)ccc1CN1CCS(=O)CC1
InChIInChI=1S/C12H14FNO3S/c13-10-2-1-9(11(7-10)12(15)16)8-14-3-5-18(17)6-4-14/h1-2,7H,3-6,8H2,(H,15,16)
InChIKeyWOAHYGLZVBCYJS-UHFFFAOYSA-N
XLogP1.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid (CID 55171743) is 5-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid is O=C(O)c1cc(F)ccc1CN1CCS(=O)CC1.
What is the InChIKey of 5-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid?
The InChIKey is WOAHYGLZVBCYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S/c13-10-2-1-9(11(7-10)12(15)16)8-14-3-5-18(17)6-4-14/h1-2,7H,3-6,8H2,(H,15,16).
What are the key properties of 5-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid?
5-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid has a molecular weight of 271.31 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid is sourced from PubChem (CID 55171743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).