4-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

C20H14F4IO7S- — CID 153471567

IUPAC4-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1ccc(I)c(OC(=O)C2CCCCC2)c1
InChIInChI=1S/C20H15F4IO7S/c21-13-15(23)18(33(28,29)30)16(24)14(22)17(13)32-20(27)10-6-7-11(25)12(8-10)31-19(26)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,28,29,30)/p-1
InChIKeyBPOARXGTBDFWKC-UHFFFAOYSA-M
MW601.29 g/mol
LogP4.46
Rot. Bonds5

About 4-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

4-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 153471567) has the molecular formula C20H14F4IO7S- and a molecular weight of 601.29 g/mol. Its IUPAC name is 4-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID153471567
Molecular FormulaC20H14F4IO7S-
Molecular Weight601.29 g/mol
Exact Mass600.94
IUPAC Name4-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1ccc(I)c(OC(=O)C2CCCCC2)c1
InChIInChI=1S/C20H15F4IO7S/c21-13-15(23)18(33(28,29)30)16(24)14(22)17(13)32-20(27)10-6-7-11(25)12(8-10)31-19(26)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,28,29,30)/p-1
InChIKeyBPOARXGTBDFWKC-UHFFFAOYSA-M
XLogP4.46
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.29
LogP ≤ 54.46
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': '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
4-({4-[(4-Fluorobenzoyl)oxy]phenyl}sulfonyl)phenyl 4-fluorobenzoate
CID 1714942
Benzenesulfonyl chloride, 4-(benzoyloxy)-
CID 190100
Benzenesulfonic acid, 4-(benzoyloxy)-
CID 11022224
[4-(4-Methoxyphenyl)sulfonylphenyl] 2,5-difluorobenzoate
CID 22081625
4-(4-Ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58363921
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364160
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58364161
(2,3,5,6-Tetrafluoro-4-oxidoperoxysulfanylphenyl) benzoate
CID 58961905
[2,3,5,6-Tetrafluoro-4-(trioxidanylsulfanyl)phenyl] benzoate
CID 58961906
1,1,3,3,3-Pentafluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate
CID 59222793
1,1-Difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate
CID 59283735

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 153471567) is 4-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1ccc(I)c(OC(=O)C2CCCCC2)c1.
What is the InChIKey of 4-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is BPOARXGTBDFWKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H15F4IO7S/c21-13-15(23)18(33(28,29)30)16(24)14(22)17(13)32-20(27)10-6-7-11(25)12(8-10)31-19(26)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,28,29,30)/p-1.
What are the key properties of 4-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
4-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 601.29 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 153471567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).