2,6-diiodo-3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzenesulfonate

C14H4F5I2O6S- — CID 177131404

IUPAC2,6-diiodo-3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzenesulfonate
SMILESCOc1c(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc(I)c(S(=O)(=O)[O-])c1I
InChIInChI=1S/C14H5F5I2O6S/c1-26-11-3(2-4(20)13(10(11)21)28(23,24)25)14(22)27-12-8(18)6(16)5(15)7(17)9(12)19/h2H,1H3,(H,23,24,25)/p-1
InChIKeyOGNLDPJHHZZISG-UHFFFAOYSA-M
MW649.04 g/mol
LogP3.72
Rot. Bonds4

About 2,6-diiodo-3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzenesulfonate

2,6-diiodo-3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzenesulfonate (PubChem CID 177131404) has the molecular formula C14H4F5I2O6S- and a molecular weight of 649.04 g/mol. Its IUPAC name is 2,6-diiodo-3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzenesulfonate.

Molecular Properties

Compound Name2,6-diiodo-3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzenesulfonate
PubChem CID177131404
Molecular FormulaC14H4F5I2O6S-
Molecular Weight649.04 g/mol
Exact Mass648.77
IUPAC Name2,6-diiodo-3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzenesulfonate
SMILESCOc1c(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc(I)c(S(=O)(=O)[O-])c1I
InChIInChI=1S/C14H5F5I2O6S/c1-26-11-3(2-4(20)13(10(11)21)28(23,24)25)14(22)27-12-8(18)6(16)5(15)7(17)9(12)19/h2H,1H3,(H,23,24,25)/p-1
InChIKeyOGNLDPJHHZZISG-UHFFFAOYSA-M
XLogP3.72
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.04
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid
CID 153471718
2,6-diiodo-4-[2,3,4,5-tetraiodo-6-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
CID 177131637
4-(4-ethenyl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 176607352
4-(3,5-dibromo-2-hydroxybenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 156666423
4-(3-acetamido-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 171721962
2,4,6-triiodo-3-(2-methoxyethoxy)benzenesulfonate
CID 177131653
2,6-diiodo-4-[2,3,4,5-tetrafluoro-6-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxybenzenesulfonate
CID 177131500
2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate
CID 177131230
2-methoxy-3-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoic acid
CID 162703095
2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxybenzenesulfonate
CID 153471694
2,6-diiodo-4-(2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzoyl)oxybenzenesulfonate
CID 177131608
2,4,6-triiodo-3-(2,3,4,5-tetrafluoro-6-hydroxybenzoyl)oxybenzenesulfonic acid
CID 177131881

Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzenesulfonate?
The IUPAC name of 2,6-diiodo-3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzenesulfonate (CID 177131404) is 2,6-diiodo-3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzenesulfonate.
What is the SMILES notation for 2,6-diiodo-3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzenesulfonate?
The canonical SMILES for 2,6-diiodo-3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzenesulfonate is COc1c(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc(I)c(S(=O)(=O)[O-])c1I.
What is the InChIKey of 2,6-diiodo-3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzenesulfonate?
The InChIKey is OGNLDPJHHZZISG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H5F5I2O6S/c1-26-11-3(2-4(20)13(10(11)21)28(23,24)25)14(22)27-12-8(18)6(16)5(15)7(17)9(12)19/h2H,1H3,(H,23,24,25)/p-1.
What are the key properties of 2,6-diiodo-3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzenesulfonate?
2,6-diiodo-3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzenesulfonate has a molecular weight of 649.04 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diiodo-3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzenesulfonate is sourced from PubChem (CID 177131404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).