bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(4-chlorophenyl)-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone)

C127H154ClF11O28S8 — CID 158348248

IUPACbis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(4-chlorophenyl)-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone)
SMILESCc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.Cc1ccc(C(=O)C(c2ccc(Cl)cc2)[S+]2CCOCC2)cc1.Cc1ccc(C(=O)C(c2ccccc2)[S+]2CCOCC2)cc1.Cc1ccc(C(=O)C(c2ccccc2)[S+]2CCOCC2)cc1.O=C(OC(C(F)(F)F)C(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(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C19H20ClO2S.2C19H21O2S.C17H25O2S.C14H17F5O5S.3C13H18F2O5S/c1-14-2-4-15(5-3-14)18(21)19(23-12-10-22-11-13-23)16-6-8-17(20)9-7-16;2*1-15-7-9-16(10-8-15)18(20)19(17-5-3-2-4-6-17)22-13-11-21-12-14-22;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;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;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h2-9,19H,10-13H2,1H3;2*2-10,19H,11-14H2,1H3;5-8,16H,9-12H2,1-4H3;7-10H,1-6H2,(H,21,22,23);3*8-10H,1-7H2,(H,17,18,19)/q4*+1;;;;/p-4
InChIKeyGRZPHZIKUPBAMP-UHFFFAOYSA-J
MW2629.57 g/mol
LogP23.06
Rot. Bonds31

About bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(4-chlorophenyl)-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone)

bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(4-chlorophenyl)-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone) (PubChem CID 158348248) has the molecular formula C127H154ClF11O28S8 and a molecular weight of 2629.57 g/mol. Its IUPAC name is bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(4-chlorophenyl)-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone).

Molecular Properties

Compound Namebis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(4-chlorophenyl)-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone)
PubChem CID158348248
Molecular FormulaC127H154ClF11O28S8
Molecular Weight2629.57 g/mol
Exact Mass2626.79
IUPAC Namebis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(4-chlorophenyl)-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone)
SMILESCc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.Cc1ccc(C(=O)C(c2ccc(Cl)cc2)[S+]2CCOCC2)cc1.Cc1ccc(C(=O)C(c2ccccc2)[S+]2CCOCC2)cc1.Cc1ccc(C(=O)C(c2ccccc2)[S+]2CCOCC2)cc1.O=C(OC(C(F)(F)F)C(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(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C19H20ClO2S.2C19H21O2S.C17H25O2S.C14H17F5O5S.3C13H18F2O5S/c1-14-2-4-15(5-3-14)18(21)19(23-12-10-22-11-13-23)16-6-8-17(20)9-7-16;2*1-15-7-9-16(10-8-15)18(20)19(17-5-3-2-4-6-17)22-13-11-21-12-14-22;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;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;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h2-9,19H,10-13H2,1H3;2*2-10,19H,11-14H2,1H3;5-8,16H,9-12H2,1-4H3;7-10H,1-6H2,(H,21,22,23);3*8-10H,1-7H2,(H,17,18,19)/q4*+1;;;;/p-4
InChIKeyGRZPHZIKUPBAMP-UHFFFAOYSA-J
XLogP23.06
TPSA439.20 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds31
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002629.57
LogP ≤ 523.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(4-chlorophenyl)-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(4-chlorophenyl)-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone)?
The IUPAC name of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(4-chlorophenyl)-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone) (CID 158348248) is bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(4-chlorophenyl)-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone).
What is the SMILES notation for bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(4-chlorophenyl)-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone)?
The canonical SMILES for bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(4-chlorophenyl)-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone) is Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.Cc1ccc(C(=O)C(c2ccc(Cl)cc2)[S+]2CCOCC2)cc1.Cc1ccc(C(=O)C(c2ccccc2)[S+]2CCOCC2)cc1.Cc1ccc(C(=O)C(c2ccccc2)[S+]2CCOCC2)cc1.O=C(OC(C(F)(F)F)C(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(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(4-chlorophenyl)-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone)?
The InChIKey is GRZPHZIKUPBAMP-UHFFFAOYSA-J. The full InChI is InChI=1S/C19H20ClO2S.2C19H21O2S.C17H25O2S.C14H17F5O5S.3C13H18F2O5S/c1-14-2-4-15(5-3-14)18(21)19(23-12-10-22-11-13-23)16-6-8-17(20)9-7-16;2*1-15-7-9-16(10-8-15)18(20)19(17-5-3-2-4-6-17)22-13-11-21-12-14-22;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;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;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h2-9,19H,10-13H2,1H3;2*2-10,19H,11-14H2,1H3;5-8,16H,9-12H2,1-4H3;7-10H,1-6H2,(H,21,22,23);3*8-10H,1-7H2,(H,17,18,19)/q4*+1;;;;/p-4.
What are the key properties of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(4-chlorophenyl)-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone)?
bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(4-chlorophenyl)-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone) has a molecular weight of 2629.57 g/mol, XLogP of 23.06, 31 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);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(4-chlorophenyl)-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone) is sourced from PubChem (CID 158348248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).