4-fluoro-3-morpholin-4-ylsulfonylbenzoic acid

C11H12FNO5S — CID 692716

IUPAC4-fluoro-3-morpholin-4-ylsulfonylbenzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C11H12FNO5S/c12-9-2-1-8(11(14)15)7-10(9)19(16,17)13-3-5-18-6-4-13/h1-2,7H,3-6H2,(H,14,15)
InChIKeyPBBCMQAOJDGANI-UHFFFAOYSA-N
MW289.28 g/mol
LogP0.54
Rot. Bonds3

About 4-fluoro-3-morpholin-4-ylsulfonylbenzoic acid

4-fluoro-3-morpholin-4-ylsulfonylbenzoic acid (PubChem CID 692716) has the molecular formula C11H12FNO5S and a molecular weight of 289.28 g/mol. Its IUPAC name is 4-fluoro-3-morpholin-4-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-morpholin-4-ylsulfonylbenzoic acid
PubChem CID692716
Molecular FormulaC11H12FNO5S
Molecular Weight289.28 g/mol
Exact Mass289.04
IUPAC Name4-fluoro-3-morpholin-4-ylsulfonylbenzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C11H12FNO5S/c12-9-2-1-8(11(14)15)7-10(9)19(16,17)13-3-5-18-6-4-13/h1-2,7H,3-6H2,(H,14,15)
InChIKeyPBBCMQAOJDGANI-UHFFFAOYSA-N
XLogP0.54
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-morpholin-4-ylsulfonylbenzoic acid?
The IUPAC name of 4-fluoro-3-morpholin-4-ylsulfonylbenzoic acid (CID 692716) is 4-fluoro-3-morpholin-4-ylsulfonylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-morpholin-4-ylsulfonylbenzoic acid?
The canonical SMILES for 4-fluoro-3-morpholin-4-ylsulfonylbenzoic acid is O=C(O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 4-fluoro-3-morpholin-4-ylsulfonylbenzoic acid?
The InChIKey is PBBCMQAOJDGANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO5S/c12-9-2-1-8(11(14)15)7-10(9)19(16,17)13-3-5-18-6-4-13/h1-2,7H,3-6H2,(H,14,15).
What are the key properties of 4-fluoro-3-morpholin-4-ylsulfonylbenzoic acid?
4-fluoro-3-morpholin-4-ylsulfonylbenzoic acid has a molecular weight of 289.28 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-morpholin-4-ylsulfonylbenzoic acid is sourced from PubChem (CID 692716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).