2-[4-(dimethylamino)-3-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid

C13H16F3NO5S — CID 157336379

IUPAC2-[4-(dimethylamino)-3-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCc1cc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)ccc1N(C)C
InChIInChI=1S/C13H16F3NO5S/c1-8-6-9(4-5-10(8)17(2)3)12(18)22-11(13(14,15)16)7-23(19,20)21/h4-6,11H,7H2,1-3H3,(H,19,20,21)
InChIKeyJGPBSMPMIHOBSB-UHFFFAOYSA-N
MW355.33 g/mol
LogP2.04
Rot. Bonds5

About 2-[4-(dimethylamino)-3-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid

2-[4-(dimethylamino)-3-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 157336379) has the molecular formula C13H16F3NO5S and a molecular weight of 355.33 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-3-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)-3-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID157336379
Molecular FormulaC13H16F3NO5S
Molecular Weight355.33 g/mol
Exact Mass355.07
IUPAC Name2-[4-(dimethylamino)-3-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCc1cc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)ccc1N(C)C
InChIInChI=1S/C13H16F3NO5S/c1-8-6-9(4-5-10(8)17(2)3)12(18)22-11(13(14,15)16)7-23(19,20)21/h4-6,11H,7H2,1-3H3,(H,19,20,21)
InChIKeyJGPBSMPMIHOBSB-UHFFFAOYSA-N
XLogP2.04
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 159813657
3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxypropane-1-sulfonic acid
CID 159037104
2-(4-bromobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061693
2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 158223405
1-[2-(trifluoromethyl)phenyl]ethyl 4-(dimethylamino)-3-methylbenzoate
CID 130428029
3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonic acid
CID 159190488
3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonic acid
CID 158485798
CID 158808190
CID 158808190
2-(2-bromo-4-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061687
2-[3-bromo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 161191319
CID 174065471
CID 174065471
2-[4-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 170225365

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-3-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 2-[4-(dimethylamino)-3-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid (CID 157336379) is 2-[4-(dimethylamino)-3-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[4-(dimethylamino)-3-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[4-(dimethylamino)-3-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid is Cc1cc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)ccc1N(C)C.
What is the InChIKey of 2-[4-(dimethylamino)-3-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is JGPBSMPMIHOBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO5S/c1-8-6-9(4-5-10(8)17(2)3)12(18)22-11(13(14,15)16)7-23(19,20)21/h4-6,11H,7H2,1-3H3,(H,19,20,21).
What are the key properties of 2-[4-(dimethylamino)-3-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
2-[4-(dimethylamino)-3-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 355.33 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-3-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 157336379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).