1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate

C20H10F2I3O7S- — CID 140841678

IUPAC1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])c1cccc2c(C(=O)Oc3c(I)cc(I)cc3I)cccc12
InChIInChI=1S/C20H11F2I3O7S/c21-20(22,33(28,29)30)9-31-18(26)13-5-1-4-12-11(13)3-2-6-14(12)19(27)32-17-15(24)7-10(23)8-16(17)25/h1-8H,9H2,(H,28,29,30)/p-1
InChIKeyVCUGFEQNEOOQAO-UHFFFAOYSA-M
MW813.07 g/mol
LogP5.17
Rot. Bonds6

About 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate

1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate (PubChem CID 140841678) has the molecular formula C20H10F2I3O7S- and a molecular weight of 813.07 g/mol. Its IUPAC name is 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate
PubChem CID140841678
Molecular FormulaC20H10F2I3O7S-
Molecular Weight813.07 g/mol
Exact Mass812.73
IUPAC Name1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])c1cccc2c(C(=O)Oc3c(I)cc(I)cc3I)cccc12
InChIInChI=1S/C20H11F2I3O7S/c21-20(22,33(28,29)30)9-31-18(26)13-5-1-4-12-11(13)3-2-6-14(12)19(27)32-17-15(24)7-10(23)8-16(17)25/h1-8H,9H2,(H,28,29,30)/p-1
InChIKeyVCUGFEQNEOOQAO-UHFFFAOYSA-M
XLogP5.17
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.07
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2,2,2-Trifluoroethyl 3-[(2-naphthyloxy)methyl]benzoate
CID 1011983
Naphthalene-1-carboxylic acid phenyl ester
CID 3249510
3-Trifluoromethylbenzoic acid, 2-naphthyl ester
CID 532438
1-Naphthoic acid, pentafluorophenyl ester
CID 91722079
2,2,2-Trifluoroethyl 3-[(1-naphthyloxy)methyl]benzoate
CID 1012017
1-Naphthoic acid, 3-fluorophenyl ester
CID 2398711
Ethyl 3-(4-methylphenyl)-5-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 101808857
(4-Fluorophenyl) naphthalene-1-carboxylate
CID 14664714
2-Naphthalenecarboxylic acid, 7-(phenylmethoxy)-4-[[(trifluoromethyl)sulfonyl]oxy]-, methyl ester
CID 19372372
(2-Fluorophenyl) naphthalene-1-carboxylate
CID 47098092
Phenyl 3-(trifluoromethyl)naphthalene-1-carboxylate
CID 57172349
1,1-Difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate
CID 58372315

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate (CID 140841678) is 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate is O=C(OCC(F)(F)S(=O)(=O)[O-])c1cccc2c(C(=O)Oc3c(I)cc(I)cc3I)cccc12.
What is the InChIKey of 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate?
The InChIKey is VCUGFEQNEOOQAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H11F2I3O7S/c21-20(22,33(28,29)30)9-31-18(26)13-5-1-4-12-11(13)3-2-6-14(12)19(27)32-17-15(24)7-10(23)8-16(17)25/h1-8H,9H2,(H,28,29,30)/p-1.
What are the key properties of 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate?
1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate has a molecular weight of 813.07 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 140841678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).