2-methoxy-5-(3,3,3-trifluoropropylsulfamoyl)benzoic acid

C11H12F3NO5S — CID 63225957

IUPAC2-methoxy-5-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
SMILESCOc1ccc(S(=O)(=O)NCCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C11H12F3NO5S/c1-20-9-3-2-7(6-8(9)10(16)17)21(18,19)15-5-4-11(12,13)14/h2-3,6,15H,4-5H2,1H3,(H,16,17)
InChIKeyLTENEERCHLOMJW-UHFFFAOYSA-N
MW327.28 g/mol
LogP1.62
Rot. Bonds6

About 2-methoxy-5-(3,3,3-trifluoropropylsulfamoyl)benzoic acid

2-methoxy-5-(3,3,3-trifluoropropylsulfamoyl)benzoic acid (PubChem CID 63225957) has the molecular formula C11H12F3NO5S and a molecular weight of 327.28 g/mol. Its IUPAC name is 2-methoxy-5-(3,3,3-trifluoropropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
PubChem CID63225957
Molecular FormulaC11H12F3NO5S
Molecular Weight327.28 g/mol
Exact Mass327.04
IUPAC Name2-methoxy-5-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
SMILESCOc1ccc(S(=O)(=O)NCCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C11H12F3NO5S/c1-20-9-3-2-7(6-8(9)10(16)17)21(18,19)15-5-4-11(12,13)14/h2-3,6,15H,4-5H2,1H3,(H,16,17)
InChIKeyLTENEERCHLOMJW-UHFFFAOYSA-N
XLogP1.62
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 115514455
2-methoxy-5-(prop-2-ynylsulfamoyl)benzoic acid
CID 43323987
5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-2-methoxybenzoic acid
CID 60812376
5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid
CID 97032269
2-methoxy-5-(pyrimidin-2-ylsulfamoyl)benzoic acid
CID 43323984
2-methoxy-5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfamoyl]benzoic acid
CID 86786581
5-[(4-cyanophenyl)methylsulfamoyl]-2-methoxybenzoic acid
CID 139733693
2-methoxy-5-(4-methylpentan-2-ylsulfamoyl)benzoic acid
CID 43372088
5-[(2-hydroxy-2-methylpropyl)sulfamoyl]-2-methoxybenzamide
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CID 53499321

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(3,3,3-trifluoropropylsulfamoyl)benzoic acid?
The IUPAC name of 2-methoxy-5-(3,3,3-trifluoropropylsulfamoyl)benzoic acid (CID 63225957) is 2-methoxy-5-(3,3,3-trifluoropropylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-methoxy-5-(3,3,3-trifluoropropylsulfamoyl)benzoic acid?
The canonical SMILES for 2-methoxy-5-(3,3,3-trifluoropropylsulfamoyl)benzoic acid is COc1ccc(S(=O)(=O)NCCC(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-(3,3,3-trifluoropropylsulfamoyl)benzoic acid?
The InChIKey is LTENEERCHLOMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO5S/c1-20-9-3-2-7(6-8(9)10(16)17)21(18,19)15-5-4-11(12,13)14/h2-3,6,15H,4-5H2,1H3,(H,16,17).
What are the key properties of 2-methoxy-5-(3,3,3-trifluoropropylsulfamoyl)benzoic acid?
2-methoxy-5-(3,3,3-trifluoropropylsulfamoyl)benzoic acid has a molecular weight of 327.28 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(3,3,3-trifluoropropylsulfamoyl)benzoic acid is sourced from PubChem (CID 63225957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).