2-[(2-benzoyloxy-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate

C18H11F6INO6S- — CID 156684004

IUPAC2-[(2-benzoyloxy-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
SMILESO=C(Oc1cc(I)ccc1C(=O)NC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C18H12F6INO6S/c19-17(20,21)16(18(22,23)24,9-33(29,30)31)26-14(27)12-7-6-11(25)8-13(12)32-15(28)10-4-2-1-3-5-10/h1-8H,9H2,(H,26,27)(H,29,30,31)/p-1
InChIKeyCLVODCQNUCLXKJ-UHFFFAOYSA-M
MW610.25 g/mol
LogP3.65
Rot. Bonds6

About 2-[(2-benzoyloxy-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate

2-[(2-benzoyloxy-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 156684004) has the molecular formula C18H11F6INO6S- and a molecular weight of 610.25 g/mol. Its IUPAC name is 2-[(2-benzoyloxy-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

Compound Name2-[(2-benzoyloxy-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID156684004
Molecular FormulaC18H11F6INO6S-
Molecular Weight610.25 g/mol
Exact Mass609.93
IUPAC Name2-[(2-benzoyloxy-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
SMILESO=C(Oc1cc(I)ccc1C(=O)NC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C18H12F6INO6S/c19-17(20,21)16(18(22,23)24,9-33(29,30)31)26-14(27)12-7-6-11(25)8-13(12)32-15(28)10-4-2-1-3-5-10/h1-8H,9H2,(H,26,27)(H,29,30,31)/p-1
InChIKeyCLVODCQNUCLXKJ-UHFFFAOYSA-M
XLogP3.65
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.25
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-2-[[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]amino]-2-(trifluoromethyl)propane-1-sulfonate
CID 156683868
3,3,3-trifluoro-2-[(2-fluoro-6-iodobenzoyl)amino]-2-(trifluoromethyl)propane-1-sulfonate
CID 156683882
2-[[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]amino]ethanesulfonate;2-[(2-benzoyloxy-4-iodobenzoyl)amino]ethanesulfonate;2-[[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]amino]ethanesulfonate;2-[[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]amino]ethanesulfonate;2-[[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]amino]ethanesulfonate
CID 158465443
2-(2-chloro-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 140828202
[5-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate
CID 86576946
3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate
CID 167388491
2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxyethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxyethanesulfonate
CID 160958725
sodium 6,7-dibenzoyloxynaphthalene-2-sulfonate
CID 102014859
(4-iodo-2-phenoxyphenyl)-phenylmethanone
CID 67055516
2-[[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]amino]-3,3,3-trifluoropropane-1-sulfonic acid
CID 159202950
3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,4-triiodobenzoyl)oxypropane-1-sulfonate
CID 170530977
[3-benzoyloxy-2-iodo-5-(2-phenylethyl)phenyl] benzoate
CID 24766894

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzoyloxy-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?
The IUPAC name of 2-[(2-benzoyloxy-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate (CID 156684004) is 2-[(2-benzoyloxy-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate.
What is the SMILES notation for 2-[(2-benzoyloxy-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?
The canonical SMILES for 2-[(2-benzoyloxy-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate is O=C(Oc1cc(I)ccc1C(=O)NC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccccc1.
What is the InChIKey of 2-[(2-benzoyloxy-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?
The InChIKey is CLVODCQNUCLXKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H12F6INO6S/c19-17(20,21)16(18(22,23)24,9-33(29,30)31)26-14(27)12-7-6-11(25)8-13(12)32-15(28)10-4-2-1-3-5-10/h1-8H,9H2,(H,26,27)(H,29,30,31)/p-1.
What are the key properties of 2-[(2-benzoyloxy-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?
2-[(2-benzoyloxy-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 610.25 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzoyloxy-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 156684004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).