5-[bis(2,2,2-trifluoroethyl)sulfamoyl]-2,3-dimethoxybenzoic acid

C13H13F6NO6S — CID 139918861

IUPAC5-[bis(2,2,2-trifluoroethyl)sulfamoyl]-2,3-dimethoxybenzoic acid
SMILESCOc1cc(S(=O)(=O)N(CC(F)(F)F)CC(F)(F)F)cc(C(=O)O)c1OC
InChIInChI=1S/C13H13F6NO6S/c1-25-9-4-7(3-8(11(21)22)10(9)26-2)27(23,24)20(5-12(14,15)16)6-13(17,18)19/h3-4H,5-6H2,1-2H3,(H,21,22)
InChIKeyJKPGQORUVKLTMZ-UHFFFAOYSA-N
MW425.30 g/mol
LogP2.52
Rot. Bonds7

About 5-[bis(2,2,2-trifluoroethyl)sulfamoyl]-2,3-dimethoxybenzoic acid

5-[bis(2,2,2-trifluoroethyl)sulfamoyl]-2,3-dimethoxybenzoic acid (PubChem CID 139918861) has the molecular formula C13H13F6NO6S and a molecular weight of 425.30 g/mol. Its IUPAC name is 5-[bis(2,2,2-trifluoroethyl)sulfamoyl]-2,3-dimethoxybenzoic acid.

Molecular Properties

Compound Name5-[bis(2,2,2-trifluoroethyl)sulfamoyl]-2,3-dimethoxybenzoic acid
PubChem CID139918861
Molecular FormulaC13H13F6NO6S
Molecular Weight425.30 g/mol
Exact Mass425.04
IUPAC Name5-[bis(2,2,2-trifluoroethyl)sulfamoyl]-2,3-dimethoxybenzoic acid
SMILESCOc1cc(S(=O)(=O)N(CC(F)(F)F)CC(F)(F)F)cc(C(=O)O)c1OC
InChIInChI=1S/C13H13F6NO6S/c1-25-9-4-7(3-8(11(21)22)10(9)26-2)27(23,24)20(5-12(14,15)16)6-13(17,18)19/h3-4H,5-6H2,1-2H3,(H,21,22)
InChIKeyJKPGQORUVKLTMZ-UHFFFAOYSA-N
XLogP2.52
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[bis(2,2,2-trifluoroethyl)sulfamoyl]-2,3-dimethoxybenzoic acid?
The IUPAC name of 5-[bis(2,2,2-trifluoroethyl)sulfamoyl]-2,3-dimethoxybenzoic acid (CID 139918861) is 5-[bis(2,2,2-trifluoroethyl)sulfamoyl]-2,3-dimethoxybenzoic acid.
What is the SMILES notation for 5-[bis(2,2,2-trifluoroethyl)sulfamoyl]-2,3-dimethoxybenzoic acid?
The canonical SMILES for 5-[bis(2,2,2-trifluoroethyl)sulfamoyl]-2,3-dimethoxybenzoic acid is COc1cc(S(=O)(=O)N(CC(F)(F)F)CC(F)(F)F)cc(C(=O)O)c1OC.
What is the InChIKey of 5-[bis(2,2,2-trifluoroethyl)sulfamoyl]-2,3-dimethoxybenzoic acid?
The InChIKey is JKPGQORUVKLTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6NO6S/c1-25-9-4-7(3-8(11(21)22)10(9)26-2)27(23,24)20(5-12(14,15)16)6-13(17,18)19/h3-4H,5-6H2,1-2H3,(H,21,22).
What are the key properties of 5-[bis(2,2,2-trifluoroethyl)sulfamoyl]-2,3-dimethoxybenzoic acid?
5-[bis(2,2,2-trifluoroethyl)sulfamoyl]-2,3-dimethoxybenzoic acid has a molecular weight of 425.30 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(2,2,2-trifluoroethyl)sulfamoyl]-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 139918861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).