bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone);4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide

C119H143F10NO28S9 — CID 159476036

About bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone);4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide

bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone);4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (PubChem CID 159476036) has the molecular formula C119H143F10NO28S9 and a molecular weight of 2514.01 g/mol. Its IUPAC name is bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone);4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide.

Molecular Properties

• Compound Name: bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone);4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
• PubChem CID: 159476036
• Molecular Formula: C119H143F10NO28S9
• Molecular Weight: 2514.01 g/mol
• Exact Mass: 2511.71
• IUPAC Name: bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone);4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
• SMILES: Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(c1ccc(C2CCCCC2)cc1)C(c1ccccc1)[S+]1CCOCC1.O=C(c1ccccc1)C(c1ccccc1)[S+]1CCOCC1.O=C(c1ccccc1)C(c1ccccc1)[S+]1CCOCC1.O=C1C2CC3CC1CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)[N-]1
• InChI: InChI=1S/C24H29O2S.2C18H19O2S.C17H25O2S.C13H16F2O6S.2C13H18F2O5S.C3H2F4NO4S2/c25-23(21-13-11-20(12-14-21)19-7-3-1-4-8-19)24(22-9-5-2-6-10-22)27-17-15-26-16-18-27;2*19-17(15-7-3-1-4-8-15)18(16-9-5-2-6-10-16)21-13-11-20-12-14-21;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;14-13(15,22(18,19)20)11(17)21-6-12-3-7-1-8(4-12)10(16)9(2-7)5-12;2*14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h2,5-6,9-14,19,24H,1,3-4,7-8,15-18H2;2*1-10,18H,11-14H2;5-8,16H,9-12H2,1-4H3;7-9H,1-6H2,(H,18,19,20);2*8-10H,1-7H2,(H,17,18,19);1H2/q4*+1;;;;-1/p-3
• InChIKey: LWJWZOJNLWQLDP-UHFFFAOYSA-K
• XLogP: 20.16
• TPSA: 455.15 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2514.01
LogP ≤ 5	20.16
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': 'charged_oxygen_or_sulfur_atoms', '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 bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone);4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?

The IUPAC name of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone);4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (CID 159476036) is bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone);4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide.

What is the SMILES notation for bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone);4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?

The canonical SMILES for bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone);4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(c1ccc(C2CCCCC2)cc1)C(c1ccccc1)[S+]1CCOCC1.O=C(c1ccccc1)C(c1ccccc1)[S+]1CCOCC1.O=C(c1ccccc1)C(c1ccccc1)[S+]1CCOCC1.O=C1C2CC3CC1CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)[N-]1.

What is the InChIKey of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone);4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?

The InChIKey is LWJWZOJNLWQLDP-UHFFFAOYSA-K. The full InChI is InChI=1S/C24H29O2S.2C18H19O2S.C17H25O2S.C13H16F2O6S.2C13H18F2O5S.C3H2F4NO4S2/c25-23(21-13-11-20(12-14-21)19-7-3-1-4-8-19)24(22-9-5-2-6-10-22)27-17-15-26-16-18-27;2*19-17(15-7-3-1-4-8-15)18(16-9-5-2-6-10-16)21-13-11-20-12-14-21;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;14-13(15,22(18,19)20)11(17)21-6-12-3-7-1-8(4-12)10(16)9(2-7)5-12;2*14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h2,5-6,9-14,19,24H,1,3-4,7-8,15-18H2;2*1-10,18H,11-14H2;5-8,16H,9-12H2,1-4H3;7-9H,1-6H2,(H,18,19,20);2*8-10H,1-7H2,(H,17,18,19);1H2/q4*+1;;;;-1/p-3.

What are the key properties of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone);4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?

bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone);4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide has a molecular weight of 2514.01 g/mol, XLogP of 20.16, 28 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone);4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is sourced from PubChem (CID 159476036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).