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

C105H90F15O35S5-5 — CID 158223403

IUPAC2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate
SMILESCc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(OC(=O)C2C=Cc3ccccc32)c1.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(OC(=O)C2c3ccccc3-c3ccccc32)c1.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(OC(=O)c2cccc3ccccc23)c1.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1OC(=O)C1CC2CCC1C2.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1OC(=O)C1CCCCC1
InChIInChI=1S/C25H19F3O7S.C22H17F3O7S.C21H17F3O7S.C19H21F3O7S.C18H21F3O7S/c1-14-10-11-19(23(29)35-21(25(26,27)28)13-36(31,32)33)20(12-14)34-24(30)22-17-8-4-2-6-15(17)16-7-3-5-9-18(16)22;1-13-9-10-17(21(27)32-19(22(23,24)25)12-33(28,29)30)18(11-13)31-20(26)16-8-4-6-14-5-2-3-7-15(14)16;1-12-6-8-16(20(26)31-18(21(22,23)24)11-32(27,28)29)17(10-12)30-19(25)15-9-7-13-4-2-3-5-14(13)15;1-10-2-4-13(17(23)29-16(19(20,21)22)9-30(25,26)27)8-15(10)28-18(24)14-7-11-3-5-12(14)6-11;1-11-7-8-13(9-14(11)27-16(22)12-5-3-2-4-6-12)17(23)28-15(18(19,20)21)10-29(24,25)26/h2-12,21-22H,13H2,1H3,(H,31,32,33);2-11,19H,12H2,1H3,(H,28,29,30);2-10,15,18H,11H2,1H3,(H,27,28,29);2,4,8,11-12,14,16H,3,5-7,9H2,1H3,(H,25,26,27);7-9,12,15H,2-6,10H2,1H3,(H,24,25,26)/p-5
InChIKeyGDNAXQXYENSBPT-UHFFFAOYSA-I
MW2357.14 g/mol
LogP17.77
Rot. Bonds30

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

2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate (PubChem CID 158223403) has the molecular formula C105H90F15O35S5-5 and a molecular weight of 2357.14 g/mol. Its IUPAC name is 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate
PubChem CID158223403
Molecular FormulaC105H90F15O35S5-5
Molecular Weight2357.14 g/mol
Exact Mass2355.37
IUPAC Name2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate
SMILESCc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(OC(=O)C2C=Cc3ccccc32)c1.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(OC(=O)C2c3ccccc3-c3ccccc32)c1.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(OC(=O)c2cccc3ccccc23)c1.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1OC(=O)C1CC2CCC1C2.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1OC(=O)C1CCCCC1
InChIInChI=1S/C25H19F3O7S.C22H17F3O7S.C21H17F3O7S.C19H21F3O7S.C18H21F3O7S/c1-14-10-11-19(23(29)35-21(25(26,27)28)13-36(31,32)33)20(12-14)34-24(30)22-17-8-4-2-6-15(17)16-7-3-5-9-18(16)22;1-13-9-10-17(21(27)32-19(22(23,24)25)12-33(28,29)30)18(11-13)31-20(26)16-8-4-6-14-5-2-3-7-15(14)16;1-12-6-8-16(20(26)31-18(21(22,23)24)11-32(27,28)29)17(10-12)30-19(25)15-9-7-13-4-2-3-5-14(13)15;1-10-2-4-13(17(23)29-16(19(20,21)22)9-30(25,26)27)8-15(10)28-18(24)14-7-11-3-5-12(14)6-11;1-11-7-8-13(9-14(11)27-16(22)12-5-3-2-4-6-12)17(23)28-15(18(19,20)21)10-29(24,25)26/h2-12,21-22H,13H2,1H3,(H,31,32,33);2-11,19H,12H2,1H3,(H,28,29,30);2-10,15,18H,11H2,1H3,(H,27,28,29);2,4,8,11-12,14,16H,3,5-7,9H2,1H3,(H,25,26,27);7-9,12,15H,2-6,10H2,1H3,(H,24,25,26)/p-5
InChIKeyGDNAXQXYENSBPT-UHFFFAOYSA-I
XLogP17.77
TPSA549.00 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds30
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002357.14
LogP ≤ 517.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-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-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate?
The IUPAC name of 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate (CID 158223403) is 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate.
What is the SMILES notation for 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate?
The canonical SMILES for 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate is Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(OC(=O)C2C=Cc3ccccc32)c1.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(OC(=O)C2c3ccccc3-c3ccccc32)c1.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(OC(=O)c2cccc3ccccc23)c1.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1OC(=O)C1CC2CCC1C2.Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1OC(=O)C1CCCCC1.
What is the InChIKey of 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate?
The InChIKey is GDNAXQXYENSBPT-UHFFFAOYSA-I. The full InChI is InChI=1S/C25H19F3O7S.C22H17F3O7S.C21H17F3O7S.C19H21F3O7S.C18H21F3O7S/c1-14-10-11-19(23(29)35-21(25(26,27)28)13-36(31,32)33)20(12-14)34-24(30)22-17-8-4-2-6-15(17)16-7-3-5-9-18(16)22;1-13-9-10-17(21(27)32-19(22(23,24)25)12-33(28,29)30)18(11-13)31-20(26)16-8-4-6-14-5-2-3-7-15(14)16;1-12-6-8-16(20(26)31-18(21(22,23)24)11-32(27,28)29)17(10-12)30-19(25)15-9-7-13-4-2-3-5-14(13)15;1-10-2-4-13(17(23)29-16(19(20,21)22)9-30(25,26)27)8-15(10)28-18(24)14-7-11-3-5-12(14)6-11;1-11-7-8-13(9-14(11)27-16(22)12-5-3-2-4-6-12)17(23)28-15(18(19,20)21)10-29(24,25)26/h2-12,21-22H,13H2,1H3,(H,31,32,33);2-11,19H,12H2,1H3,(H,28,29,30);2-10,15,18H,11H2,1H3,(H,27,28,29);2,4,8,11-12,14,16H,3,5-7,9H2,1H3,(H,25,26,27);7-9,12,15H,2-6,10H2,1H3,(H,24,25,26)/p-5.
What are the key properties of 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate?
2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate has a molecular weight of 2357.14 g/mol, XLogP of 17.77, 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-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 158223403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).