2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl ethyl carbonate;1-adamantylmethyl 2-fluoropropyl carbonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-methylbenzene

C105H151F14NO28S7-4 — CID 159259567

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl ethyl carbonate;1-adamantylmethyl 2-fluoropropyl carbonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-methylbenzene

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl ethyl carbonate;1-adamantylmethyl 2-fluoropropyl carbonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-methylbenzene (PubChem CID 159259567) has the molecular formula C105H151F14NO28S7-4 and a molecular weight of 2365.78 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl ethyl carbonate;1-adamantylmethyl 2-fluoropropyl carbonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-methylbenzene.

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl ethyl carbonate;1-adamantylmethyl 2-fluoropropyl carbonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-methylbenzene
• PubChem CID: 159259567
• Molecular Formula: C105H151F14NO28S7-4
• Molecular Weight: 2365.78 g/mol
• Exact Mass: 2363.83
• IUPAC Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl ethyl carbonate;1-adamantylmethyl 2-fluoropropyl carbonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-methylbenzene
• SMILES: CC(F)COC(=O)OCC12CC3CC(CC(C3)C1)C2.CCOC(=O)OCC12CC3CC(CC(C3)C1)C2.CS(=O)(=O)[C-](S(C)(=O)=O)S(=O)(=O)C(F)(F)F.Cc1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCOC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/C25H38.C16H26.C15H20F2O7S.C15H23FO3.C14H22O3.C13H18F2O5S.C4H6F3O6S3.C3F6NO4S2/c1-19-24(21-13-7-3-8-14-21)17-23(20-11-5-2-6-12-20)18-25(19)22-15-9-4-10-16-22;1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;16-15(17,25(20,21)22)13(19)24-2-1-23-12(18)14-6-9-3-10(7-14)5-11(4-9)8-14;1-10(16)8-18-14(17)19-9-15-5-11-2-12(6-15)4-13(3-11)7-15;1-2-16-13(15)17-9-14-6-10-3-11(7-14)5-12(4-10)8-14;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;1-14(8,9)3(15(2,10)11)16(12,13)4(5,6)7;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h17-18,20-22H,2-16H2,1H3;8-12H,1-7H3;9-11H,1-8H2,(H,20,21,22);10-13H,2-9H2,1H3;10-12H,2-9H2,1H3;8-10H,1-7H2,(H,17,18,19);1-2H3;/q;;;;;;2*-1/p-2
• InChIKey: KWIKMOAFPUNCJL-UHFFFAOYSA-L
• XLogP: 24.22
• TPSA: 449.16 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2365.78
LogP ≤ 5	24.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl ethyl carbonate;1-adamantylmethyl 2-fluoropropyl carbonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-methylbenzene?

The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl ethyl carbonate;1-adamantylmethyl 2-fluoropropyl carbonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-methylbenzene (CID 159259567) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl ethyl carbonate;1-adamantylmethyl 2-fluoropropyl carbonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-methylbenzene.

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl ethyl carbonate;1-adamantylmethyl 2-fluoropropyl carbonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-methylbenzene?

The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl ethyl carbonate;1-adamantylmethyl 2-fluoropropyl carbonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-methylbenzene is CC(F)COC(=O)OCC12CC3CC(CC(C3)C1)C2.CCOC(=O)OCC12CC3CC(CC(C3)C1)C2.CS(=O)(=O)[C-](S(C)(=O)=O)S(=O)(=O)C(F)(F)F.Cc1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCOC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.

What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl ethyl carbonate;1-adamantylmethyl 2-fluoropropyl carbonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-methylbenzene?

The InChIKey is KWIKMOAFPUNCJL-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H38.C16H26.C15H20F2O7S.C15H23FO3.C14H22O3.C13H18F2O5S.C4H6F3O6S3.C3F6NO4S2/c1-19-24(21-13-7-3-8-14-21)17-23(20-11-5-2-6-12-20)18-25(19)22-15-9-4-10-16-22;1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;16-15(17,25(20,21)22)13(19)24-2-1-23-12(18)14-6-9-3-10(7-14)5-11(4-9)8-14;1-10(16)8-18-14(17)19-9-15-5-11-2-12(6-15)4-13(3-11)7-15;1-2-16-13(15)17-9-14-6-10-3-11(7-14)5-12(4-10)8-14;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;1-14(8,9)3(15(2,10)11)16(12,13)4(5,6)7;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h17-18,20-22H,2-16H2,1H3;8-12H,1-7H3;9-11H,1-8H2,(H,20,21,22);10-13H,2-9H2,1H3;10-12H,2-9H2,1H3;8-10H,1-7H2,(H,17,18,19);1-2H3;/q;;;;;;2*-1/p-2.

What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl ethyl carbonate;1-adamantylmethyl 2-fluoropropyl carbonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-methylbenzene?

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl ethyl carbonate;1-adamantylmethyl 2-fluoropropyl carbonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-methylbenzene has a molecular weight of 2365.78 g/mol, XLogP of 24.22, 26 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl ethyl carbonate;1-adamantylmethyl 2-fluoropropyl carbonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-methylbenzene is sourced from PubChem (CID 159259567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).