Question 1

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-2-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2-adamantyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(1-adamantyloxycarbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclohexylacetyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclopentylacetyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-prop-2-enoyloxypropane-1-sulfonate;3,3,3-trifluoro-2-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)propane-1-sulfonate?

Accepted Answer

The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-2-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2-adamantyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(1-adamantyloxycarbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclohexylacetyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclopentylacetyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-prop-2-enoyloxypropane-1-sulfonate;3,3,3-trifluoro-2-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)propane-1-sulfonate (CID 157476269) is 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-2-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2-adamantyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(1-adamantyloxycarbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclohexylacetyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclopentylacetyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-prop-2-enoyloxypropane-1-sulfonate;3,3,3-trifluoro-2-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)propane-1-sulfonate.

Question 2

What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-2-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2-adamantyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(1-adamantyloxycarbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclohexylacetyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclopentylacetyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-prop-2-enoyloxypropane-1-sulfonate;3,3,3-trifluoro-2-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)propane-1-sulfonate?

Accepted Answer

The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-2-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2-adamantyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(1-adamantyloxycarbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclohexylacetyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclopentylacetyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-prop-2-enoyloxypropane-1-sulfonate;3,3,3-trifluoro-2-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)propane-1-sulfonate is C=CC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(CC12CC3CC(CC(C3)C1)C2)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(CC1C2CC3CC(C2)CC1C3)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(CC1CC2CCC1C2)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(CC1CCCC1)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(CC1CCCCC1)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C1C2CC3CC(C2)CC1C3.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C1CC2CC1C1CCCC21.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C1CC2CC1C1OC21.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C1CCC2CCCC2C1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)OC12CC3CC(CC(C3)C1)C2.

Question 3

What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-2-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2-adamantyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(1-adamantyloxycarbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclohexylacetyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclopentylacetyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-prop-2-enoyloxypropane-1-sulfonate;3,3,3-trifluoro-2-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)propane-1-sulfonate?

Accepted Answer

The InChIKey is BVPZBULURIIORQ-UHFFFAOYSA-B. The full InChI is InChI=1S/2C15H21F3O5S.C14H19F3O6S.3C14H19F3O5S.C13H19F3O5S.C12H17F3O5S.C11H13F3O6S.C11H17F3O5S.C10H15F3O5S.C6H7F3O5S/c16-15(17,18)12(8-24(20,21)22)23-13(19)7-14-4-9-1-10(5-14)3-11(2-9)6-14;16-15(17,18)13(7-24(20,21)22)23-14(19)6-12-10-2-8-1-9(4-10)5-11(12)3-8;15-14(16,17)11(7-24(19,20)21)22-12(18)23-13-4-8-1-9(5-13)3-10(2-8)6-13;15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13;15-14(16,17)11(6-23(19,20)21)22-13(18)12-9-2-7-1-8(4-9)5-10(12)3-7;15-14(16,17)12(6-23(19,20)21)22-13(18)11-5-7-4-10(11)9-3-1-2-8(7)9;14-13(15,16)11(7-22(18,19)20)21-12(17)10-5-4-8-2-1-3-9(8)6-10;13-12(14,15)10(6-21(17,18)19)20-11(16)5-9-4-7-1-2-8(9)3-7;12-11(13,14)7(3-21(16,17)18)19-10(15)6-2-4-1-5(6)9-8(4)20-9;12-11(13,14)9(7-20(16,17)18)19-10(15)6-8-4-2-1-3-5-8;11-10(12,13)8(6-19(15,16)17)18-9(14)5-7-3-1-2-4-7;1-2-5(10)14-4(6(7,8)9)3-15(11,12)13/h9-12H,1-8H2,(H,20,21,22);8-13H,1-7H2,(H,20,21,22);8-11H,1-7H2,(H,19,20,21);8-11H,1-7H2,(H,19,20,21);2*7-12H,1-6H2,(H,19,20,21);8-11H,1-7H2,(H,18,19,20);7-10H,1-6H2,(H,17,18,19);4-9H,1-3H2,(H,16,17,18);8-9H,1-7H2,(H,16,17,18);7-8H,1-6H2,(H,15,16,17);2,4H,1,3H2,(H,11,12,13)/p-12.

Question 4

What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-2-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2-adamantyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(1-adamantyloxycarbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclohexylacetyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclopentylacetyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-prop-2-enoyloxypropane-1-sulfonate;3,3,3-trifluoro-2-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)propane-1-sulfonate?

Accepted Answer

2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-2-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2-adamantyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(1-adamantyloxycarbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclohexylacetyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclopentylacetyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-prop-2-enoyloxypropane-1-sulfonate;3,3,3-trifluoro-2-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)propane-1-sulfonate has a molecular weight of 4045.86 g/mol, XLogP of 22.28, 53 rotatable bonds, 0 hydrogen bond donors, and 62 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-2-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2-adamantyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(1-adamantyloxycarbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclohexylacetyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclopentylacetyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-prop-2-enoyloxypropane-1-sulfonate;3,3,3-trifluoro-2-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)propane-1-sulfonate is sourced from PubChem (CID 157476269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-2-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2-adamantyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(1-adamantyloxycarbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclohexylacetyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclopentylacetyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-prop-2-enoyloxypropane-1-sulfonate;3,3,3-trifluoro-2-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)propane-1-sulfonate
PubChem CID	157476269
Molecular Formula	C149H194F36O62S12-12
Molecular Weight	4045.86 g/mol
Exact Mass	4042.82
IUPAC Name	2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-2-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2-adamantyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(1-adamantyloxycarbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclohexylacetyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclopentylacetyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-prop-2-enoyloxypropane-1-sulfonate;3,3,3-trifluoro-2-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)propane-1-sulfonate
SMILES	C=CC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(CC12CC3CC(CC(C3)C1)C2)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(CC1C2CC3CC(C2)CC1C3)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(CC1CC2CCC1C2)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(CC1CCCC1)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(CC1CCCCC1)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C1C2CC3CC(C2)CC1C3.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C1CC2CC1C1CCCC21.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C1CC2CC1C1OC21.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C1CCC2CCCC2C1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)OC12CC3CC(CC(C3)C1)C2
InChI	InChI=1S/2C15H21F3O5S.C14H19F3O6S.3C14H19F3O5S.C13H19F3O5S.C12H17F3O5S.C11H13F3O6S.C11H17F3O5S.C10H15F3O5S.C6H7F3O5S/c16-15(17,18)12(8-24(20,21)22)23-13(19)7-14-4-9-1-10(5-14)3-11(2-9)6-14;16-15(17,18)13(7-24(20,21)22)23-14(19)6-12-10-2-8-1-9(4-10)5-11(12)3-8;15-14(16,17)11(7-24(19,20)21)22-12(18)23-13-4-8-1-9(5-13)3-10(2-8)6-13;15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13;15-14(16,17)11(6-23(19,20)21)22-13(18)12-9-2-7-1-8(4-9)5-10(12)3-7;15-14(16,17)12(6-23(19,20)21)22-13(18)11-5-7-4-10(11)9-3-1-2-8(7)9;14-13(15,16)11(7-22(18,19)20)21-12(17)10-5-4-8-2-1-3-9(8)6-10;13-12(14,15)10(6-21(17,18)19)20-11(16)5-9-4-7-1-2-8(9)3-7;12-11(13,14)7(3-21(16,17)18)19-10(15)6-2-4-1-5(6)9-8(4)20-9;12-11(13,14)9(7-20(16,17)18)19-10(15)6-8-4-2-1-3-5-8;11-10(12,13)8(6-19(15,16)17)18-9(14)5-7-3-1-2-4-7;1-2-5(10)14-4(6(7,8)9)3-15(11,12)13/h9-12H,1-8H2,(H,20,21,22);8-13H,1-7H2,(H,20,21,22);8-11H,1-7H2,(H,19,20,21);8-11H,1-7H2,(H,19,20,21);2*7-12H,1-6H2,(H,19,20,21);8-11H,1-7H2,(H,18,19,20);7-10H,1-6H2,(H,17,18,19);4-9H,1-3H2,(H,16,17,18);8-9H,1-7H2,(H,16,17,18);7-8H,1-6H2,(H,15,16,17);2,4H,1,3H2,(H,11,12,13)/p-12
InChIKey	BVPZBULURIIORQ-UHFFFAOYSA-B
XLogP	22.28
TPSA	1023.76 Å²
H-Bond Donors
H-Bond Acceptors	62
Rotatable Bonds	53
Heavy Atoms	259
Complexity	—

Rule	Value
MW ≤ 500	4045.86
LogP ≤ 5	22.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	62

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions