2,3,5,6-tetrafluoro-4-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxybenzenesulfonate

C17H8F4IO7S- — CID 176607363

IUPAC2,3,5,6-tetrafluoro-4-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxybenzenesulfonate
SMILESC=C(C)C(=O)Oc1cc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)ccc1I
InChIInChI=1S/C17H9F4IO7S/c1-6(2)16(23)28-9-5-7(3-4-8(9)22)17(24)29-14-10(18)12(20)15(30(25,26)27)13(21)11(14)19/h3-5H,1H2,2H3,(H,25,26,27)/p-1
InChIKeyTUXHFBKKHJBMOV-UHFFFAOYSA-M
MW559.21 g/mol
LogP3.45
Rot. Bonds5

About 2,3,5,6-tetrafluoro-4-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxybenzenesulfonate (PubChem CID 176607363) has the molecular formula C17H8F4IO7S- and a molecular weight of 559.21 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxybenzenesulfonate
PubChem CID176607363
Molecular FormulaC17H8F4IO7S-
Molecular Weight559.21 g/mol
Exact Mass558.90
IUPAC Name2,3,5,6-tetrafluoro-4-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxybenzenesulfonate
SMILESC=C(C)C(=O)Oc1cc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)ccc1I
InChIInChI=1S/C17H9F4IO7S/c1-6(2)16(23)28-9-5-7(3-4-8(9)22)17(24)29-14-10(18)12(20)15(30(25,26)27)13(21)11(14)19/h3-5H,1H2,2H3,(H,25,26,27)/p-1
InChIKeyTUXHFBKKHJBMOV-UHFFFAOYSA-M
XLogP3.45
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.21
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Sodium benzoyloxybenzene-4-sulfonate
CID 23675113
Sodium 4-((4-(cyanoethynyl)benzoyl)oxy)-2,3,5,6-tetrafluorobenzenesulfonate
CID 101899590
2,4,5-Trifluoro-3-methoxybenzoic acid, phenyl ester
CID 25029316
Benzoic acid 3-methyl-4-(1,3,3,3-tetrafluoro-2-methoxycarbonyl-propenylsulfanyl)-phenyl ester
CID 5292343
m-Methoxybenzoic acid, 3,5-difluorophenyl ester
CID 530761
2,4,5-Trifluoro-3-methoxybenzoic acid, 3-methylphenyl ester
CID 91730444
1,3-Benzenedicarboxylic acid, 5-(4-sulfophenoxy)-, 1,3-dimethyl ester, sodium salt (1:1)
CID 23686656
(4-Methylsulfonylphenyl) benzoate
CID 47106978
3-Methoxy-2,4,5-trifluorobenzoic acid, 3-fluorophenyl ester
CID 91730374
4-[3,5-Bis(methoxycarbonyl)phenoxy]benzenesulfonic acid
CID 117543
Benzenesulfonyl chloride, 4-(benzoyloxy)-
CID 190100
Benzenesulfonic acid, 4-(benzoyloxy)-
CID 11022224

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxybenzenesulfonate (CID 176607363) is 2,3,5,6-tetrafluoro-4-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxybenzenesulfonate is C=C(C)C(=O)Oc1cc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)ccc1I.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxybenzenesulfonate?
The InChIKey is TUXHFBKKHJBMOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H9F4IO7S/c1-6(2)16(23)28-9-5-7(3-4-8(9)22)17(24)29-14-10(18)12(20)15(30(25,26)27)13(21)11(14)19/h3-5H,1H2,2H3,(H,25,26,27)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxybenzenesulfonate has a molecular weight of 559.21 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxybenzenesulfonate is sourced from PubChem (CID 176607363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).