2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate

C100H75F15I5O35S5-5 — CID 158087178

IUPAC2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate
SMILESO=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)c(OC(=O)C2CC3CCC2C3)c1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)c(OC(=O)C2CCCCC2)c1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)cc1OC(=O)C1C=Cc2ccccc21.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)cc1OC(=O)C1c2ccccc2-c2ccccc21.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)cc1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C24H16F3IO7S.C21H14F3IO7S.C20H14F3IO7S.C18H18F3IO7S.C17H18F3IO7S/c25-24(26,27)20(12-36(31,32)33)35-22(29)18-10-9-13(28)11-19(18)34-23(30)21-16-7-3-1-5-14(16)15-6-2-4-8-17(15)21;22-21(23,24)18(11-33(28,29)30)32-20(27)16-9-8-13(25)10-17(16)31-19(26)15-7-3-5-12-4-1-2-6-14(12)15;21-20(22,23)17(10-32(27,28)29)31-19(26)15-8-6-12(24)9-16(15)30-18(25)14-7-5-11-3-1-2-4-13(11)14;19-18(20,21)15(8-30(25,26)27)29-16(23)11-3-4-13(22)14(7-11)28-17(24)12-6-9-1-2-10(12)5-9;18-17(19,20)14(9-29(24,25)26)28-16(23)11-6-7-12(21)13(8-11)27-15(22)10-4-2-1-3-5-10/h1-11,20-21H,12H2,(H,31,32,33);1-10,18H,11H2,(H,28,29,30);1-9,14,17H,10H2,(H,27,28,29);3-4,7,9-10,12,15H,1-2,5-6,8H2,(H,25,26,27);6-8,10,14H,1-5,9H2,(H,24,25,26)/p-5
InChIKeyFNQPDTALTCTUEI-UHFFFAOYSA-I
MW2916.49 g/mol
LogP19.25
Rot. Bonds30

About 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate

2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate (PubChem CID 158087178) has the molecular formula C100H75F15I5O35S5-5 and a molecular weight of 2916.49 g/mol. Its IUPAC name is 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate
PubChem CID158087178
Molecular FormulaC100H75F15I5O35S5-5
Molecular Weight2916.49 g/mol
Exact Mass2914.77
IUPAC Name2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate
SMILESO=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)c(OC(=O)C2CC3CCC2C3)c1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)c(OC(=O)C2CCCCC2)c1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)cc1OC(=O)C1C=Cc2ccccc21.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)cc1OC(=O)C1c2ccccc2-c2ccccc21.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)cc1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C24H16F3IO7S.C21H14F3IO7S.C20H14F3IO7S.C18H18F3IO7S.C17H18F3IO7S/c25-24(26,27)20(12-36(31,32)33)35-22(29)18-10-9-13(28)11-19(18)34-23(30)21-16-7-3-1-5-14(16)15-6-2-4-8-17(15)21;22-21(23,24)18(11-33(28,29)30)32-20(27)16-9-8-13(25)10-17(16)31-19(26)15-7-3-5-12-4-1-2-6-14(12)15;21-20(22,23)17(10-32(27,28)29)31-19(26)15-8-6-12(24)9-16(15)30-18(25)14-7-5-11-3-1-2-4-13(11)14;19-18(20,21)15(8-30(25,26)27)29-16(23)11-3-4-13(22)14(7-11)28-17(24)12-6-9-1-2-10(12)5-9;18-17(19,20)14(9-29(24,25)26)28-16(23)11-6-7-12(21)13(8-11)27-15(22)10-4-2-1-3-5-10/h1-11,20-21H,12H2,(H,31,32,33);1-10,18H,11H2,(H,28,29,30);1-9,14,17H,10H2,(H,27,28,29);3-4,7,9-10,12,15H,1-2,5-6,8H2,(H,25,26,27);6-8,10,14H,1-5,9H2,(H,24,25,26)/p-5
InChIKeyFNQPDTALTCTUEI-UHFFFAOYSA-I
XLogP19.25
TPSA549.00 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds30
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002916.49
LogP ≤ 519.25
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-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate?
The IUPAC name of 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate (CID 158087178) is 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate.
What is the SMILES notation for 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate?
The canonical SMILES for 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate is O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)c(OC(=O)C2CC3CCC2C3)c1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)c(OC(=O)C2CCCCC2)c1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)cc1OC(=O)C1C=Cc2ccccc21.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)cc1OC(=O)C1c2ccccc2-c2ccccc21.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)cc1OC(=O)c1cccc2ccccc12.
What is the InChIKey of 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate?
The InChIKey is FNQPDTALTCTUEI-UHFFFAOYSA-I. The full InChI is InChI=1S/C24H16F3IO7S.C21H14F3IO7S.C20H14F3IO7S.C18H18F3IO7S.C17H18F3IO7S/c25-24(26,27)20(12-36(31,32)33)35-22(29)18-10-9-13(28)11-19(18)34-23(30)21-16-7-3-1-5-14(16)15-6-2-4-8-17(15)21;22-21(23,24)18(11-33(28,29)30)32-20(27)16-9-8-13(25)10-17(16)31-19(26)15-7-3-5-12-4-1-2-6-14(12)15;21-20(22,23)17(10-32(27,28)29)31-19(26)15-8-6-12(24)9-16(15)30-18(25)14-7-5-11-3-1-2-4-13(11)14;19-18(20,21)15(8-30(25,26)27)29-16(23)11-3-4-13(22)14(7-11)28-17(24)12-6-9-1-2-10(12)5-9;18-17(19,20)14(9-29(24,25)26)28-16(23)11-6-7-12(21)13(8-11)27-15(22)10-4-2-1-3-5-10/h1-11,20-21H,12H2,(H,31,32,33);1-10,18H,11H2,(H,28,29,30);1-9,14,17H,10H2,(H,27,28,29);3-4,7,9-10,12,15H,1-2,5-6,8H2,(H,25,26,27);6-8,10,14H,1-5,9H2,(H,24,25,26)/p-5.
What are the key properties of 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate?
2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate has a molecular weight of 2916.49 g/mol, XLogP of 19.25, 30 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 158087178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).