4-fluoro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid

C13H16FNO5S — CID 107215840

IUPAC4-fluoro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid
SMILESCC(C)C1(O)CN(S(=O)(=O)c2cc(C(=O)O)ccc2F)C1
InChIInChI=1S/C13H16FNO5S/c1-8(2)13(18)6-15(7-13)21(19,20)11-5-9(12(16)17)3-4-10(11)14/h3-5,8,18H,6-7H2,1-2H3,(H,16,17)
InChIKeyIGXSVQDOYVLCLS-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.92
Rot. Bonds4

About 4-fluoro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid

4-fluoro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid (PubChem CID 107215840) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-fluoro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid
PubChem CID107215840
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name4-fluoro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid
SMILESCC(C)C1(O)CN(S(=O)(=O)c2cc(C(=O)O)ccc2F)C1
InChIInChI=1S/C13H16FNO5S/c1-8(2)13(18)6-15(7-13)21(19,20)11-5-9(12(16)17)3-4-10(11)14/h3-5,8,18H,6-7H2,1-2H3,(H,16,17)
InChIKeyIGXSVQDOYVLCLS-UHFFFAOYSA-N
XLogP0.92
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 4-fluoro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid (CID 107215840) is 4-fluoro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 4-fluoro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid is CC(C)C1(O)CN(S(=O)(=O)c2cc(C(=O)O)ccc2F)C1.
What is the InChIKey of 4-fluoro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid?
The InChIKey is IGXSVQDOYVLCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-8(2)13(18)6-15(7-13)21(19,20)11-5-9(12(16)17)3-4-10(11)14/h3-5,8,18H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 4-fluoro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid?
4-fluoro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid has a molecular weight of 317.34 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 107215840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).