4-[2-(3-acetyloxy-2,4,6-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonic acid

C21H15I3O8S — CID 176596792

IUPAC4-[2-(3-acetyloxy-2,4,6-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonic acid
SMILESCC(=O)Oc1c(I)cc(I)c(C(=O)OCCOc2ccc(S(=O)(=O)O)c3ccccc23)c1I
InChIInChI=1S/C21H15I3O8S/c1-11(25)32-20-15(23)10-14(22)18(19(20)24)21(26)31-9-8-30-16-6-7-17(33(27,28)29)13-5-3-2-4-12(13)16/h2-7,10H,8-9H2,1H3,(H,27,28,29)
InChIKeyZLEKVEFSFNBRNR-UHFFFAOYSA-N
MW808.12 g/mol
LogP5.06
Rot. Bonds7

About 4-[2-(3-acetyloxy-2,4,6-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonic acid

4-[2-(3-acetyloxy-2,4,6-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonic acid (PubChem CID 176596792) has the molecular formula C21H15I3O8S and a molecular weight of 808.12 g/mol. Its IUPAC name is 4-[2-(3-acetyloxy-2,4,6-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-(3-acetyloxy-2,4,6-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonic acid
PubChem CID176596792
Molecular FormulaC21H15I3O8S
Molecular Weight808.12 g/mol
Exact Mass807.76
IUPAC Name4-[2-(3-acetyloxy-2,4,6-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonic acid
SMILESCC(=O)Oc1c(I)cc(I)c(C(=O)OCCOc2ccc(S(=O)(=O)O)c3ccccc23)c1I
InChIInChI=1S/C21H15I3O8S/c1-11(25)32-20-15(23)10-14(22)18(19(20)24)21(26)31-9-8-30-16-6-7-17(33(27,28)29)13-5-3-2-4-12(13)16/h2-7,10H,8-9H2,1H3,(H,27,28,29)
InChIKeyZLEKVEFSFNBRNR-UHFFFAOYSA-N
XLogP5.06
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.12
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxycarbonyl]naphthalene-1-sulfonate
CID 176596859
sodium;4-ethoxynaphthalene-1-sulfonic acid;hydride
CID 173109617
2,6-dimethyl-4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxy]benzenesulfonate
CID 176596752
4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 176596854
4-[3,5-diiodo-4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 176830313
4-(3-methylbut-3-enoxy)naphthalene-1-sulfonamide
CID 114473017
4-(3-methylbutoxy)naphthalene-1-sulfonamide
CID 43164550
2-naphthalen-1-yloxyethyl acetate
CID 23049663
4-butoxynaphthalene-1-sulfonamide
CID 43342503
2-ethoxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzenesulfonic acid
CID 154217964
acetic acid;ethane-1,2-diamine;naphthalene-1-sulfonic acid
CID 174507943
2-piperidin-4-ylpropan-2-yl 3-acetyloxy-2,4,6-triiodobenzoate
CID 170404310

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-acetyloxy-2,4,6-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonic acid?
The IUPAC name of 4-[2-(3-acetyloxy-2,4,6-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonic acid (CID 176596792) is 4-[2-(3-acetyloxy-2,4,6-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonic acid.
What is the SMILES notation for 4-[2-(3-acetyloxy-2,4,6-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonic acid?
The canonical SMILES for 4-[2-(3-acetyloxy-2,4,6-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonic acid is CC(=O)Oc1c(I)cc(I)c(C(=O)OCCOc2ccc(S(=O)(=O)O)c3ccccc23)c1I.
What is the InChIKey of 4-[2-(3-acetyloxy-2,4,6-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonic acid?
The InChIKey is ZLEKVEFSFNBRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15I3O8S/c1-11(25)32-20-15(23)10-14(22)18(19(20)24)21(26)31-9-8-30-16-6-7-17(33(27,28)29)13-5-3-2-4-12(13)16/h2-7,10H,8-9H2,1H3,(H,27,28,29).
What are the key properties of 4-[2-(3-acetyloxy-2,4,6-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonic acid?
4-[2-(3-acetyloxy-2,4,6-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonic acid has a molecular weight of 808.12 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-acetyloxy-2,4,6-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonic acid is sourced from PubChem (CID 176596792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).