4-(3-acetamido-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate

C15H7F4INO6S- — CID 171721962

IUPAC4-(3-acetamido-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCC(=O)Nc1cc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)ccc1I
InChIInChI=1S/C15H8F4INO6S/c1-5(22)21-8-4-6(2-3-7(8)20)15(23)27-13-9(16)11(18)14(28(24,25)26)12(19)10(13)17/h2-4H,1H3,(H,21,22)(H,24,25,26)/p-1
InChIKeyJJQFCONZQZESBN-UHFFFAOYSA-M
MW532.19 g/mol
LogP2.93
Rot. Bonds4

About 4-(3-acetamido-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate

4-(3-acetamido-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 171721962) has the molecular formula C15H7F4INO6S- and a molecular weight of 532.19 g/mol. Its IUPAC name is 4-(3-acetamido-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-(3-acetamido-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID171721962
Molecular FormulaC15H7F4INO6S-
Molecular Weight532.19 g/mol
Exact Mass531.90
IUPAC Name4-(3-acetamido-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCC(=O)Nc1cc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)ccc1I
InChIInChI=1S/C15H8F4INO6S/c1-5(22)21-8-4-6(2-3-7(8)20)15(23)27-13-9(16)11(18)14(28(24,25)26)12(19)10(13)17/h2-4H,1H3,(H,21,22)(H,24,25,26)/p-1
InChIKeyJJQFCONZQZESBN-UHFFFAOYSA-M
XLogP2.93
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.19
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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

2,3,5,6-tetrafluoro-4-[3-iodo-4-[2-(2,4,6-tribromobenzoyl)oxyethoxy]benzoyl]oxybenzenesulfonate
CID 177090744
4-(4-ethenyl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 176607352
2-[(3-acetamido-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 156683946
sodium 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 89287891
2,6-diiodo-3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzenesulfonate
CID 177131404
methyl 4-iodo-3-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 11845889
4-(2,4,6-triiodophenoxy)carbonylbenzenesulfonate
CID 171055412
4-[3,5-diiodo-4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 176830313
4-(3,5-dibromo-2-hydroxybenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 156666423
N-(2-fluoro-4-iodo-3-methylphenyl)acetamide
CID 166153622
(2,3,5-trimethylphenyl) 3-acetamido-4-fluorobenzoate
CID 60566761
4-(2,6-dinaphthalen-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 176604099

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetamido-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-(3-acetamido-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 171721962) is 4-(3-acetamido-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-(3-acetamido-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-(3-acetamido-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate is CC(=O)Nc1cc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)ccc1I.
What is the InChIKey of 4-(3-acetamido-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is JJQFCONZQZESBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H8F4INO6S/c1-5(22)21-8-4-6(2-3-7(8)20)15(23)27-13-9(16)11(18)14(28(24,25)26)12(19)10(13)17/h2-4H,1H3,(H,21,22)(H,24,25,26)/p-1.
What are the key properties of 4-(3-acetamido-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
4-(3-acetamido-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 532.19 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetamido-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 171721962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).