2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate

C85H77F15I5O35S5-5 — CID 159847739

IUPAC2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate
SMILESCC(C)C(=O)Oc1cc(I)ccc1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)cc1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)cc1OC(=O)C1CCCC1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)cc1OC(=O)C1CCCCC1.O=C(Oc1cc(I)ccc1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccccc1
InChIInChI=1S/C21H22F3IO7S.C17H18F3IO7S.C17H12F3IO7S.C16H16F3IO7S.C14H14F3IO7S/c22-21(23,24)17(10-33(28,29)30)32-18(26)15-2-1-14(25)6-16(15)31-19(27)20-7-11-3-12(8-20)5-13(4-11)9-20;2*18-17(19,20)14(9-29(24,25)26)28-16(23)12-7-6-11(21)8-13(12)27-15(22)10-4-2-1-3-5-10;17-16(18,19)13(8-28(23,24)25)27-15(22)11-6-5-10(20)7-12(11)26-14(21)9-3-1-2-4-9;1-7(2)12(19)24-10-5-8(18)3-4-9(10)13(20)25-11(14(15,16)17)6-26(21,22)23/h1-2,6,11-13,17H,3-5,7-10H2,(H,28,29,30);6-8,10,14H,1-5,9H2,(H,24,25,26);1-8,14H,9H2,(H,24,25,26);5-7,9,13H,1-4,8H2,(H,23,24,25);3-5,7,11H,6H2,1-2H3,(H,21,22,23)/p-5
InChIKeyNPNJWOFGWBGLPJ-UHFFFAOYSA-I
MW2738.34 g/mol
LogP16.10
Rot. Bonds30

About 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate

2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate (PubChem CID 159847739) has the molecular formula C85H77F15I5O35S5-5 and a molecular weight of 2738.34 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate
PubChem CID159847739
Molecular FormulaC85H77F15I5O35S5-5
Molecular Weight2738.34 g/mol
Exact Mass2736.79
IUPAC Name2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate
SMILESCC(C)C(=O)Oc1cc(I)ccc1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)cc1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)cc1OC(=O)C1CCCC1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)cc1OC(=O)C1CCCCC1.O=C(Oc1cc(I)ccc1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccccc1
InChIInChI=1S/C21H22F3IO7S.C17H18F3IO7S.C17H12F3IO7S.C16H16F3IO7S.C14H14F3IO7S/c22-21(23,24)17(10-33(28,29)30)32-18(26)15-2-1-14(25)6-16(15)31-19(27)20-7-11-3-12(8-20)5-13(4-11)9-20;2*18-17(19,20)14(9-29(24,25)26)28-16(23)12-7-6-11(21)8-13(12)27-15(22)10-4-2-1-3-5-10;17-16(18,19)13(8-28(23,24)25)27-15(22)11-6-5-10(20)7-12(11)26-14(21)9-3-1-2-4-9;1-7(2)12(19)24-10-5-8(18)3-4-9(10)13(20)25-11(14(15,16)17)6-26(21,22)23/h1-2,6,11-13,17H,3-5,7-10H2,(H,28,29,30);6-8,10,14H,1-5,9H2,(H,24,25,26);1-8,14H,9H2,(H,24,25,26);5-7,9,13H,1-4,8H2,(H,23,24,25);3-5,7,11H,6H2,1-2H3,(H,21,22,23)/p-5
InChIKeyNPNJWOFGWBGLPJ-UHFFFAOYSA-I
XLogP16.10
TPSA549.00 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds30
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002738.34
LogP ≤ 516.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate?
The IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate (CID 159847739) is 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate.
What is the SMILES notation for 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate?
The canonical SMILES for 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate is CC(C)C(=O)Oc1cc(I)ccc1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)cc1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)cc1OC(=O)C1CCCC1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)cc1OC(=O)C1CCCCC1.O=C(Oc1cc(I)ccc1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccccc1.
What is the InChIKey of 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate?
The InChIKey is NPNJWOFGWBGLPJ-UHFFFAOYSA-I. The full InChI is InChI=1S/C21H22F3IO7S.C17H18F3IO7S.C17H12F3IO7S.C16H16F3IO7S.C14H14F3IO7S/c22-21(23,24)17(10-33(28,29)30)32-18(26)15-2-1-14(25)6-16(15)31-19(27)20-7-11-3-12(8-20)5-13(4-11)9-20;2*18-17(19,20)14(9-29(24,25)26)28-16(23)12-7-6-11(21)8-13(12)27-15(22)10-4-2-1-3-5-10;17-16(18,19)13(8-28(23,24)25)27-15(22)11-6-5-10(20)7-12(11)26-14(21)9-3-1-2-4-9;1-7(2)12(19)24-10-5-8(18)3-4-9(10)13(20)25-11(14(15,16)17)6-26(21,22)23/h1-2,6,11-13,17H,3-5,7-10H2,(H,28,29,30);6-8,10,14H,1-5,9H2,(H,24,25,26);1-8,14H,9H2,(H,24,25,26);5-7,9,13H,1-4,8H2,(H,23,24,25);3-5,7,11H,6H2,1-2H3,(H,21,22,23)/p-5.
What are the key properties of 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate?
2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate has a molecular weight of 2738.34 g/mol, XLogP of 16.10, 30 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 159847739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).