3-methoxy-4-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid

C10H10F3NO6S — CID 102695281

IUPAC3-methoxy-4-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)NOCC(F)(F)F
InChIInChI=1S/C10H10F3NO6S/c1-19-7-4-6(9(15)16)2-3-8(7)21(17,18)14-20-5-10(11,12)13/h2-4,14H,5H2,1H3,(H,15,16)
InChIKeyNNFBSMBLWKGGJV-UHFFFAOYSA-N
MW329.25 g/mol
LogP1.17
Rot. Bonds6

About 3-methoxy-4-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid

3-methoxy-4-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid (PubChem CID 102695281) has the molecular formula C10H10F3NO6S and a molecular weight of 329.25 g/mol. Its IUPAC name is 3-methoxy-4-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
PubChem CID102695281
Molecular FormulaC10H10F3NO6S
Molecular Weight329.25 g/mol
Exact Mass329.02
IUPAC Name3-methoxy-4-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)NOCC(F)(F)F
InChIInChI=1S/C10H10F3NO6S/c1-19-7-4-6(9(15)16)2-3-8(7)21(17,18)14-20-5-10(11,12)13/h2-4,14H,5H2,1H3,(H,15,16)
InChIKeyNNFBSMBLWKGGJV-UHFFFAOYSA-N
XLogP1.17
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 82712684
4-chloro-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 82706951
2-methoxy-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 82715039
4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methoxybenzoic acid
CID 102695239
3,4-dimethyl-5-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 82712683
4-(cyclopentylsulfamoyl)-3-methoxybenzoic acid
CID 102694641
3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid
CID 102694677
4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 22707049
3-methoxy-4-(phenylsulfamoyl)benzoic acid
CID 102694630
4-(4-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 106840483
4-[(2,2-dimethylcyclopropyl)sulfamoyl]-3-methoxybenzoic acid
CID 102694792
4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 102695016

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid?
The IUPAC name of 3-methoxy-4-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid (CID 102695281) is 3-methoxy-4-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid.
What is the SMILES notation for 3-methoxy-4-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid?
The canonical SMILES for 3-methoxy-4-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid is COc1cc(C(=O)O)ccc1S(=O)(=O)NOCC(F)(F)F.
What is the InChIKey of 3-methoxy-4-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid?
The InChIKey is NNFBSMBLWKGGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO6S/c1-19-7-4-6(9(15)16)2-3-8(7)21(17,18)14-20-5-10(11,12)13/h2-4,14H,5H2,1H3,(H,15,16).
What are the key properties of 3-methoxy-4-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid?
3-methoxy-4-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid has a molecular weight of 329.25 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid is sourced from PubChem (CID 102695281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).