3-fluoro-5-[3-[(1R)-1-hydroxyethyl]azetidin-1-yl]sulfonylbenzoic acid

C12H14FNO5S — CID 138006425

IUPAC3-fluoro-5-[3-[(1R)-1-hydroxyethyl]azetidin-1-yl]sulfonylbenzoic acid
SMILESC[C@@H](O)C1CN(S(=O)(=O)c2cc(F)cc(C(=O)O)c2)C1
InChIInChI=1S/C12H14FNO5S/c1-7(15)9-5-14(6-9)20(18,19)11-3-8(12(16)17)2-10(13)4-11/h2-4,7,9,15H,5-6H2,1H3,(H,16,17)/t7-/m1/s1
InChIKeyLTEDJWBFUGKRNC-SSDOTTSWSA-N
MW303.31 g/mol
LogP0.53
Rot. Bonds4

About 3-fluoro-5-[3-[(1R)-1-hydroxyethyl]azetidin-1-yl]sulfonylbenzoic acid

3-fluoro-5-[3-[(1R)-1-hydroxyethyl]azetidin-1-yl]sulfonylbenzoic acid (PubChem CID 138006425) has the molecular formula C12H14FNO5S and a molecular weight of 303.31 g/mol. Its IUPAC name is 3-fluoro-5-[3-[(1R)-1-hydroxyethyl]azetidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[3-[(1R)-1-hydroxyethyl]azetidin-1-yl]sulfonylbenzoic acid
PubChem CID138006425
Molecular FormulaC12H14FNO5S
Molecular Weight303.31 g/mol
Exact Mass303.06
IUPAC Name3-fluoro-5-[3-[(1R)-1-hydroxyethyl]azetidin-1-yl]sulfonylbenzoic acid
SMILESC[C@@H](O)C1CN(S(=O)(=O)c2cc(F)cc(C(=O)O)c2)C1
InChIInChI=1S/C12H14FNO5S/c1-7(15)9-5-14(6-9)20(18,19)11-3-8(12(16)17)2-10(13)4-11/h2-4,7,9,15H,5-6H2,1H3,(H,16,17)/t7-/m1/s1
InChIKeyLTEDJWBFUGKRNC-SSDOTTSWSA-N
XLogP0.53
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[3-[(1R)-1-hydroxyethyl]azetidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-fluoro-5-[3-[(1R)-1-hydroxyethyl]azetidin-1-yl]sulfonylbenzoic acid (CID 138006425) is 3-fluoro-5-[3-[(1R)-1-hydroxyethyl]azetidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-fluoro-5-[3-[(1R)-1-hydroxyethyl]azetidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-fluoro-5-[3-[(1R)-1-hydroxyethyl]azetidin-1-yl]sulfonylbenzoic acid is C[C@@H](O)C1CN(S(=O)(=O)c2cc(F)cc(C(=O)O)c2)C1.
What is the InChIKey of 3-fluoro-5-[3-[(1R)-1-hydroxyethyl]azetidin-1-yl]sulfonylbenzoic acid?
The InChIKey is LTEDJWBFUGKRNC-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H14FNO5S/c1-7(15)9-5-14(6-9)20(18,19)11-3-8(12(16)17)2-10(13)4-11/h2-4,7,9,15H,5-6H2,1H3,(H,16,17)/t7-/m1/s1.
What are the key properties of 3-fluoro-5-[3-[(1R)-1-hydroxyethyl]azetidin-1-yl]sulfonylbenzoic acid?
3-fluoro-5-[3-[(1R)-1-hydroxyethyl]azetidin-1-yl]sulfonylbenzoic acid has a molecular weight of 303.31 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[3-[(1R)-1-hydroxyethyl]azetidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 138006425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).