5-chloro-4-(2,2-difluoropropylsulfamoyl)-2-methoxybenzoic acid

C11H12ClF2NO5S — CID 154742711

IUPAC5-chloro-4-(2,2-difluoropropylsulfamoyl)-2-methoxybenzoic acid
SMILESCOc1cc(S(=O)(=O)NCC(C)(F)F)c(Cl)cc1C(=O)O
InChIInChI=1S/C11H12ClF2NO5S/c1-11(13,14)5-15-21(18,19)9-4-8(20-2)6(10(16)17)3-7(9)12/h3-4,15H,5H2,1-2H3,(H,16,17)
InChIKeyQXVNMWGWPLGZJK-UHFFFAOYSA-N
MW343.74 g/mol
LogP1.98
Rot. Bonds6

About 5-chloro-4-(2,2-difluoropropylsulfamoyl)-2-methoxybenzoic acid

5-chloro-4-(2,2-difluoropropylsulfamoyl)-2-methoxybenzoic acid (PubChem CID 154742711) has the molecular formula C11H12ClF2NO5S and a molecular weight of 343.74 g/mol. Its IUPAC name is 5-chloro-4-(2,2-difluoropropylsulfamoyl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-chloro-4-(2,2-difluoropropylsulfamoyl)-2-methoxybenzoic acid
PubChem CID154742711
Molecular FormulaC11H12ClF2NO5S
Molecular Weight343.74 g/mol
Exact Mass343.01
IUPAC Name5-chloro-4-(2,2-difluoropropylsulfamoyl)-2-methoxybenzoic acid
SMILESCOc1cc(S(=O)(=O)NCC(C)(F)F)c(Cl)cc1C(=O)O
InChIInChI=1S/C11H12ClF2NO5S/c1-11(13,14)5-15-21(18,19)9-4-8(20-2)6(10(16)17)3-7(9)12/h3-4,15H,5H2,1-2H3,(H,16,17)
InChIKeyQXVNMWGWPLGZJK-UHFFFAOYSA-N
XLogP1.98
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.74
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2,2-difluoropropylsulfamoyl)-2-methoxybenzoic acid?
The IUPAC name of 5-chloro-4-(2,2-difluoropropylsulfamoyl)-2-methoxybenzoic acid (CID 154742711) is 5-chloro-4-(2,2-difluoropropylsulfamoyl)-2-methoxybenzoic acid.
What is the SMILES notation for 5-chloro-4-(2,2-difluoropropylsulfamoyl)-2-methoxybenzoic acid?
The canonical SMILES for 5-chloro-4-(2,2-difluoropropylsulfamoyl)-2-methoxybenzoic acid is COc1cc(S(=O)(=O)NCC(C)(F)F)c(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-4-(2,2-difluoropropylsulfamoyl)-2-methoxybenzoic acid?
The InChIKey is QXVNMWGWPLGZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2NO5S/c1-11(13,14)5-15-21(18,19)9-4-8(20-2)6(10(16)17)3-7(9)12/h3-4,15H,5H2,1-2H3,(H,16,17).
What are the key properties of 5-chloro-4-(2,2-difluoropropylsulfamoyl)-2-methoxybenzoic acid?
5-chloro-4-(2,2-difluoropropylsulfamoyl)-2-methoxybenzoic acid has a molecular weight of 343.74 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2,2-difluoropropylsulfamoyl)-2-methoxybenzoic acid is sourced from PubChem (CID 154742711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).