2-(2-amino-5-fluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C10H7F6NO5S — CID 129070552

IUPAC2-(2-amino-5-fluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESNc1ccc(F)cc1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H7F6NO5S/c11-4-1-2-6(17)5(3-4)7(18)22-8(9(12,13)14)10(15,16)23(19,20)21/h1-3,8H,17H2,(H,19,20,21)
InChIKeySEGAYQNTLTYDTN-UHFFFAOYSA-N
MW367.22 g/mol
LogP1.98
Rot. Bonds4

About 2-(2-amino-5-fluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-(2-amino-5-fluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 129070552) has the molecular formula C10H7F6NO5S and a molecular weight of 367.22 g/mol. Its IUPAC name is 2-(2-amino-5-fluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(2-amino-5-fluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID129070552
Molecular FormulaC10H7F6NO5S
Molecular Weight367.22 g/mol
Exact Mass366.99
IUPAC Name2-(2-amino-5-fluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESNc1ccc(F)cc1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H7F6NO5S/c11-4-1-2-6(17)5(3-4)7(18)22-8(9(12,13)14)10(15,16)23(19,20)21/h1-3,8H,17H2,(H,19,20,21)
InChIKeySEGAYQNTLTYDTN-UHFFFAOYSA-N
XLogP1.98
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,3,3,3-pentafluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonic acid
CID 129070510
1,1,3,3,3-pentafluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonic acid
CID 155784724
CID 160589288
CID 160589288
2-(4-chlorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070567
2-[3,5-di(propan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070078
2-tert-butylsulfonylethyl 2-amino-5-fluorobenzoate
CID 106728776
2-fluoroethyl 2-amino-5-fluorobenzoate
CID 79078827
2-(2-bromo-4-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061687
2-(7,8-dihydronaphthalene-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 123871920
cyclopentyl 2-amino-5-fluorobenzoate
CID 61278608
(2-hydroxy-3-methylbutyl) 2-amino-5-fluorobenzoate
CID 114249945
1,1,3,3,3-pentafluoro-2-[5-iodo-2-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxypropane-1-sulfonic acid
CID 170402093

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-fluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-(2-amino-5-fluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 129070552) is 2-(2-amino-5-fluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(2-amino-5-fluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(2-amino-5-fluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is Nc1ccc(F)cc1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(2-amino-5-fluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is SEGAYQNTLTYDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F6NO5S/c11-4-1-2-6(17)5(3-4)7(18)22-8(9(12,13)14)10(15,16)23(19,20)21/h1-3,8H,17H2,(H,19,20,21).
What are the key properties of 2-(2-amino-5-fluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-(2-amino-5-fluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 367.22 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-fluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 129070552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).