4-(4-butan-2-yl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate

C17H11F4I2O5S- — CID 176607345

IUPAC4-(4-butan-2-yl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCCC(C)c1cc(I)c(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(I)c1
InChIInChI=1S/C17H12F4I2O5S/c1-3-6(2)7-4-8(22)10(9(23)5-7)17(24)28-15-11(18)13(20)16(29(25,26)27)14(21)12(15)19/h4-6H,3H2,1-2H3,(H,25,26,27)/p-1
InChIKeyPCGIHKLNQAONKS-UHFFFAOYSA-M
MW657.14 g/mol
LogP5.09
Rot. Bonds5

About 4-(4-butan-2-yl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate

4-(4-butan-2-yl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 176607345) has the molecular formula C17H11F4I2O5S- and a molecular weight of 657.14 g/mol. Its IUPAC name is 4-(4-butan-2-yl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-(4-butan-2-yl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID176607345
Molecular FormulaC17H11F4I2O5S-
Molecular Weight657.14 g/mol
Exact Mass656.84
IUPAC Name4-(4-butan-2-yl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCCC(C)c1cc(I)c(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(I)c1
InChIInChI=1S/C17H12F4I2O5S/c1-3-6(2)7-4-8(22)10(9(23)5-7)17(24)28-15-11(18)13(20)16(29(25,26)27)14(21)12(15)19/h4-6H,3H2,1-2H3,(H,25,26,27)/p-1
InChIKeyPCGIHKLNQAONKS-UHFFFAOYSA-M
XLogP5.09
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.14
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-yl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-(4-butan-2-yl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 176607345) is 4-(4-butan-2-yl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-(4-butan-2-yl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-(4-butan-2-yl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate is CCC(C)c1cc(I)c(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(I)c1.
What is the InChIKey of 4-(4-butan-2-yl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is PCGIHKLNQAONKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H12F4I2O5S/c1-3-6(2)7-4-8(22)10(9(23)5-7)17(24)28-15-11(18)13(20)16(29(25,26)27)14(21)12(15)19/h4-6H,3H2,1-2H3,(H,25,26,27)/p-1.
What are the key properties of 4-(4-butan-2-yl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
4-(4-butan-2-yl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 657.14 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-yl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 176607345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).