3,3,3-trifluoro-2-[(2-fluoro-6-iodobenzoyl)amino]-2-(trifluoromethyl)propane-1-sulfonate

C11H6F7INO4S- — CID 156683882

IUPAC3,3,3-trifluoro-2-[(2-fluoro-6-iodobenzoyl)amino]-2-(trifluoromethyl)propane-1-sulfonate
SMILESO=C(NC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1c(F)cccc1I
InChIInChI=1S/C11H7F7INO4S/c12-5-2-1-3-6(19)7(5)8(21)20-9(10(13,14)15,11(16,17)18)4-25(22,23)24/h1-3H,4H2,(H,20,21)(H,22,23,24)/p-1
InChIKeyUZPZRPJRANQMRX-UHFFFAOYSA-M
MW508.13 g/mol
LogP2.57
Rot. Bonds4

About 3,3,3-trifluoro-2-[(2-fluoro-6-iodobenzoyl)amino]-2-(trifluoromethyl)propane-1-sulfonate

3,3,3-trifluoro-2-[(2-fluoro-6-iodobenzoyl)amino]-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 156683882) has the molecular formula C11H6F7INO4S- and a molecular weight of 508.13 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-fluoro-6-iodobenzoyl)amino]-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-fluoro-6-iodobenzoyl)amino]-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID156683882
Molecular FormulaC11H6F7INO4S-
Molecular Weight508.13 g/mol
Exact Mass507.90
IUPAC Name3,3,3-trifluoro-2-[(2-fluoro-6-iodobenzoyl)amino]-2-(trifluoromethyl)propane-1-sulfonate
SMILESO=C(NC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1c(F)cccc1I
InChIInChI=1S/C11H7F7INO4S/c12-5-2-1-3-6(19)7(5)8(21)20-9(10(13,14)15,11(16,17)18)4-25(22,23)24/h1-3H,4H2,(H,20,21)(H,22,23,24)/p-1
InChIKeyUZPZRPJRANQMRX-UHFFFAOYSA-M
XLogP2.57
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.13
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanopropyl)-2-fluoro-6-iodobenzamide
CID 71918653
1-(2-fluoro-6-iodophenyl)ethanone
CID 20777138
N-[(2R)-2-(ethylamino)propyl]-2-fluoro-6-iodobenzamide;hydrochloride
CID 120650172
2-fluoro-6-iodo-N-pent-3-enylbenzamide
CID 71918677
2-fluoro-N-(1H-imidazol-2-ylmethyl)-6-iodobenzamide
CID 71918640
3,3,3-trifluoro-2-[[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]amino]-2-(trifluoromethyl)propane-1-sulfonate
CID 156683868
2,6-difluoro-N-(1-hydroxy-2-phenylpropan-2-yl)benzamide
CID 105058990
ethyl 2-chloro-2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 2781186
N-(1-chloro-2-phenylpropan-2-yl)-2,6-difluorobenzamide
CID 105059916
2-fluoro-N-(2-methylpropyl)-6-(trifluoromethyl)benzamide
CID 83405796
2-fluoro-6-iodo-N-(3-methylpiperidin-4-yl)benzamide
CID 120553263
2-chloro-6-fluoro-N-(trifluoromethylsulfonyl)benzamide
CID 134087950

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-fluoro-6-iodobenzoyl)amino]-2-(trifluoromethyl)propane-1-sulfonate?
The IUPAC name of 3,3,3-trifluoro-2-[(2-fluoro-6-iodobenzoyl)amino]-2-(trifluoromethyl)propane-1-sulfonate (CID 156683882) is 3,3,3-trifluoro-2-[(2-fluoro-6-iodobenzoyl)amino]-2-(trifluoromethyl)propane-1-sulfonate.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-fluoro-6-iodobenzoyl)amino]-2-(trifluoromethyl)propane-1-sulfonate?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-fluoro-6-iodobenzoyl)amino]-2-(trifluoromethyl)propane-1-sulfonate is O=C(NC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1c(F)cccc1I.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-fluoro-6-iodobenzoyl)amino]-2-(trifluoromethyl)propane-1-sulfonate?
The InChIKey is UZPZRPJRANQMRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H7F7INO4S/c12-5-2-1-3-6(19)7(5)8(21)20-9(10(13,14)15,11(16,17)18)4-25(22,23)24/h1-3H,4H2,(H,20,21)(H,22,23,24)/p-1.
What are the key properties of 3,3,3-trifluoro-2-[(2-fluoro-6-iodobenzoyl)amino]-2-(trifluoromethyl)propane-1-sulfonate?
3,3,3-trifluoro-2-[(2-fluoro-6-iodobenzoyl)amino]-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 508.13 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-fluoro-6-iodobenzoyl)amino]-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 156683882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).