2,6-difluoro-3-(2-methylmorpholin-4-yl)sulfonylbenzoic acid

C12H13F2NO5S — CID 43098747

IUPAC2,6-difluoro-3-(2-methylmorpholin-4-yl)sulfonylbenzoic acid
SMILESCC1CN(S(=O)(=O)c2ccc(F)c(C(=O)O)c2F)CCO1
InChIInChI=1S/C12H13F2NO5S/c1-7-6-15(4-5-20-7)21(18,19)9-3-2-8(13)10(11(9)14)12(16)17/h2-3,7H,4-6H2,1H3,(H,16,17)
InChIKeyJBNAFWUFPZMZGX-UHFFFAOYSA-N
MW321.30 g/mol
LogP1.07
Rot. Bonds3

About 2,6-difluoro-3-(2-methylmorpholin-4-yl)sulfonylbenzoic acid

2,6-difluoro-3-(2-methylmorpholin-4-yl)sulfonylbenzoic acid (PubChem CID 43098747) has the molecular formula C12H13F2NO5S and a molecular weight of 321.30 g/mol. Its IUPAC name is 2,6-difluoro-3-(2-methylmorpholin-4-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2,6-difluoro-3-(2-methylmorpholin-4-yl)sulfonylbenzoic acid
PubChem CID43098747
Molecular FormulaC12H13F2NO5S
Molecular Weight321.30 g/mol
Exact Mass321.05
IUPAC Name2,6-difluoro-3-(2-methylmorpholin-4-yl)sulfonylbenzoic acid
SMILESCC1CN(S(=O)(=O)c2ccc(F)c(C(=O)O)c2F)CCO1
InChIInChI=1S/C12H13F2NO5S/c1-7-6-15(4-5-20-7)21(18,19)9-3-2-8(13)10(11(9)14)12(16)17/h2-3,7H,4-6H2,1H3,(H,16,17)
InChIKeyJBNAFWUFPZMZGX-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 2,6-difluoro-3-(2-methylmorpholin-4-yl)sulfonylbenzoic acid?
The IUPAC name of 2,6-difluoro-3-(2-methylmorpholin-4-yl)sulfonylbenzoic acid (CID 43098747) is 2,6-difluoro-3-(2-methylmorpholin-4-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2,6-difluoro-3-(2-methylmorpholin-4-yl)sulfonylbenzoic acid?
The canonical SMILES for 2,6-difluoro-3-(2-methylmorpholin-4-yl)sulfonylbenzoic acid is CC1CN(S(=O)(=O)c2ccc(F)c(C(=O)O)c2F)CCO1.
What is the InChIKey of 2,6-difluoro-3-(2-methylmorpholin-4-yl)sulfonylbenzoic acid?
The InChIKey is JBNAFWUFPZMZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO5S/c1-7-6-15(4-5-20-7)21(18,19)9-3-2-8(13)10(11(9)14)12(16)17/h2-3,7H,4-6H2,1H3,(H,16,17).
What are the key properties of 2,6-difluoro-3-(2-methylmorpholin-4-yl)sulfonylbenzoic acid?
2,6-difluoro-3-(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 2,6-difluoro-3-(2-methylmorpholin-4-yl)sulfonylbenzoic acid is sourced from PubChem (CID 43098747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).