3,4-difluoro-5-(2-methylmorpholin-4-yl)sulfonylbenzoic acid

C12H13F2NO5S — CID 104654399

IUPAC3,4-difluoro-5-(2-methylmorpholin-4-yl)sulfonylbenzoic acid
SMILESCC1CN(S(=O)(=O)c2cc(C(=O)O)cc(F)c2F)CCO1
InChIInChI=1S/C12H13F2NO5S/c1-7-6-15(2-3-20-7)21(18,19)10-5-8(12(16)17)4-9(13)11(10)14/h4-5,7H,2-3,6H2,1H3,(H,16,17)
InChIKeyIPSNMYGJENTENN-UHFFFAOYSA-N
MW321.30 g/mol
LogP1.07
Rot. Bonds3

About 3,4-difluoro-5-(2-methylmorpholin-4-yl)sulfonylbenzoic acid

3,4-difluoro-5-(2-methylmorpholin-4-yl)sulfonylbenzoic acid (PubChem CID 104654399) has the molecular formula C12H13F2NO5S and a molecular weight of 321.30 g/mol. Its IUPAC name is 3,4-difluoro-5-(2-methylmorpholin-4-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name3,4-difluoro-5-(2-methylmorpholin-4-yl)sulfonylbenzoic acid
PubChem CID104654399
Molecular FormulaC12H13F2NO5S
Molecular Weight321.30 g/mol
Exact Mass321.05
IUPAC Name3,4-difluoro-5-(2-methylmorpholin-4-yl)sulfonylbenzoic acid
SMILESCC1CN(S(=O)(=O)c2cc(C(=O)O)cc(F)c2F)CCO1
InChIInChI=1S/C12H13F2NO5S/c1-7-6-15(2-3-20-7)21(18,19)10-5-8(12(16)17)4-9(13)11(10)14/h4-5,7H,2-3,6H2,1H3,(H,16,17)
InChIKeyIPSNMYGJENTENN-UHFFFAOYSA-N
XLogP1.07
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-(2-methylmorpholin-4-yl)sulfonylbenzoic acid?
The IUPAC name of 3,4-difluoro-5-(2-methylmorpholin-4-yl)sulfonylbenzoic acid (CID 104654399) is 3,4-difluoro-5-(2-methylmorpholin-4-yl)sulfonylbenzoic acid.
What is the SMILES notation for 3,4-difluoro-5-(2-methylmorpholin-4-yl)sulfonylbenzoic acid?
The canonical SMILES for 3,4-difluoro-5-(2-methylmorpholin-4-yl)sulfonylbenzoic acid is CC1CN(S(=O)(=O)c2cc(C(=O)O)cc(F)c2F)CCO1.
What is the InChIKey of 3,4-difluoro-5-(2-methylmorpholin-4-yl)sulfonylbenzoic acid?
The InChIKey is IPSNMYGJENTENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO5S/c1-7-6-15(2-3-20-7)21(18,19)10-5-8(12(16)17)4-9(13)11(10)14/h4-5,7H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 3,4-difluoro-5-(2-methylmorpholin-4-yl)sulfonylbenzoic acid?
3,4-difluoro-5-(2-methylmorpholin-4-yl)sulfonylbenzoic acid has a molecular weight of 321.30 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-(2-methylmorpholin-4-yl)sulfonylbenzoic acid is sourced from PubChem (CID 104654399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).