2-(3-acetyloxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide

C12H10F3INO6S- — CID 162466851

IUPAC2-(3-acetyloxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide
SMILESCC(=O)Oc1cc(C(=O)OCC[N-]S(=O)(=O)C(F)(F)F)ccc1I
InChIInChI=1S/C12H10F3INO6S/c1-7(18)23-10-6-8(2-3-9(10)16)11(19)22-5-4-17-24(20,21)12(13,14)15/h2-3,6H,4-5H2,1H3/q-1
InChIKeyIXXFWOBCMPIAJR-UHFFFAOYSA-N
MW480.18 g/mol
LogP2.60
Rot. Bonds6

About 2-(3-acetyloxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide

2-(3-acetyloxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide (PubChem CID 162466851) has the molecular formula C12H10F3INO6S- and a molecular weight of 480.18 g/mol. Its IUPAC name is 2-(3-acetyloxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name2-(3-acetyloxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide
PubChem CID162466851
Molecular FormulaC12H10F3INO6S-
Molecular Weight480.18 g/mol
Exact Mass479.92
IUPAC Name2-(3-acetyloxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide
SMILESCC(=O)Oc1cc(C(=O)OCC[N-]S(=O)(=O)C(F)(F)F)ccc1I
InChIInChI=1S/C12H10F3INO6S/c1-7(18)23-10-6-8(2-3-9(10)16)11(19)22-5-4-17-24(20,21)12(13,14)15/h2-3,6H,4-5H2,1H3/q-1
InChIKeyIXXFWOBCMPIAJR-UHFFFAOYSA-N
XLogP2.60
TPSA100.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.18
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide
CID 162466929
2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide
CID 162466909
2-morpholin-4-ium-4-ylethyl 3-acetyloxy-4-iodobenzoate
CID 155784758
1,1-difluoro-2-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-oxoethanesulfonate
CID 176755594
2-(2-acetyloxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;bis(2-(3,5-diiodo-2-methoxybenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide);2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-iodobenzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide
CID 163821820
1,1,2,2-tetrafluoro-4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybutane-1-sulfonic acid
CID 171598070
1-[4-iodo-3-(trifluoromethoxy)phenyl]ethanone
CID 170909672
1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonic acid
CID 170402074
(3-acetyloxy-4-iodophenyl) benzoate
CID 139721003
1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonate
CID 170527081
4-iodo-3-propoxybenzoic acid
CID 68960644
1,1-difluoro-2-(3-iodo-4-methylbenzoyl)oxyethanesulfonic acid
CID 176808014

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyloxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of 2-(3-acetyloxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide (CID 162466851) is 2-(3-acetyloxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for 2-(3-acetyloxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for 2-(3-acetyloxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide is CC(=O)Oc1cc(C(=O)OCC[N-]S(=O)(=O)C(F)(F)F)ccc1I.
What is the InChIKey of 2-(3-acetyloxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is IXXFWOBCMPIAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3INO6S/c1-7(18)23-10-6-8(2-3-9(10)16)11(19)22-5-4-17-24(20,21)12(13,14)15/h2-3,6H,4-5H2,1H3/q-1.
What are the key properties of 2-(3-acetyloxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide?
2-(3-acetyloxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 480.18 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyloxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 162466851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).