2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonate;tetrakis(5-[4-[(4-ethenylphenyl)methoxy]phenyl]thianthren-5-ium)

C155H134F8O31S12 — CID 159937565

IUPAC2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonate;tetrakis(5-[4-[(4-ethenylphenyl)methoxy]phenyl]thianthren-5-ium)
SMILESC=Cc1ccc(COc2ccc([S+]3c4ccccc4Sc4ccccc43)cc2)cc1.C=Cc1ccc(COc2ccc([S+]3c4ccccc4Sc4ccccc43)cc2)cc1.C=Cc1ccc(COc2ccc([S+]3c4ccccc4Sc4ccccc43)cc2)cc1.C=Cc1ccc(COc2ccc([S+]3c4ccccc4Sc4ccccc43)cc2)cc1.O=C(COC(=O)C(F)(F)S(=O)(=O)[O-])OC1C2CC3C(=O)OC1C3C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/4C27H21OS2.C13H18F2O5S.C12H12F2O9S.C12H14F2O6S.C10H10F2O7S/c4*1-2-20-11-13-21(14-12-20)19-28-22-15-17-23(18-16-22)30-26-9-5-3-7-24(26)29-25-8-4-6-10-27(25)30;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(14,24(18,19)20)11(17)21-3-7(15)22-8-4-1-5-6(2-4)10(16)23-9(5)8;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;11-10(12,20(15,16)17)9(14)19-6-3-1-4-5(2-3)8(13)18-7(4)6/h4*2-18H,1,19H2;8-10H,1-7H2,(H,17,18,19);4-6,8-9H,1-3H2,(H,18,19,20);6-8H,1-5H2,(H,17,18,19);3-7H,1-2H2,(H,15,16,17)/q4*+1;;;;/p-4
InChIKeyOALKAYRUUCKDNH-UHFFFAOYSA-J
MW3029.53 g/mol
LogP31.35
Rot. Bonds35

About 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonate;tetrakis(5-[4-[(4-ethenylphenyl)methoxy]phenyl]thianthren-5-ium)

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonate;tetrakis(5-[4-[(4-ethenylphenyl)methoxy]phenyl]thianthren-5-ium) (PubChem CID 159937565) has the molecular formula C155H134F8O31S12 and a molecular weight of 3029.53 g/mol. Its IUPAC name is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonate;tetrakis(5-[4-[(4-ethenylphenyl)methoxy]phenyl]thianthren-5-ium).

Molecular Properties

Compound Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonate;tetrakis(5-[4-[(4-ethenylphenyl)methoxy]phenyl]thianthren-5-ium)
PubChem CID159937565
Molecular FormulaC155H134F8O31S12
Molecular Weight3029.53 g/mol
Exact Mass3026.54
IUPAC Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonate;tetrakis(5-[4-[(4-ethenylphenyl)methoxy]phenyl]thianthren-5-ium)
SMILESC=Cc1ccc(COc2ccc([S+]3c4ccccc4Sc4ccccc43)cc2)cc1.C=Cc1ccc(COc2ccc([S+]3c4ccccc4Sc4ccccc43)cc2)cc1.C=Cc1ccc(COc2ccc([S+]3c4ccccc4Sc4ccccc43)cc2)cc1.C=Cc1ccc(COc2ccc([S+]3c4ccccc4Sc4ccccc43)cc2)cc1.O=C(COC(=O)C(F)(F)S(=O)(=O)[O-])OC1C2CC3C(=O)OC1C3C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/4C27H21OS2.C13H18F2O5S.C12H12F2O9S.C12H14F2O6S.C10H10F2O7S/c4*1-2-20-11-13-21(14-12-20)19-28-22-15-17-23(18-16-22)30-26-9-5-3-7-24(26)29-25-8-4-6-10-27(25)30;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(14,24(18,19)20)11(17)21-3-7(15)22-8-4-1-5-6(2-4)10(16)23-9(5)8;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;11-10(12,20(15,16)17)9(14)19-6-3-1-4-5(2-3)8(13)18-7(4)6/h4*2-18H,1,19H2;8-10H,1-7H2,(H,17,18,19);4-6,8-9H,1-3H2,(H,18,19,20);6-8H,1-5H2,(H,17,18,19);3-7H,1-2H2,(H,15,16,17)/q4*+1;;;;/p-4
InChIKeyOALKAYRUUCKDNH-UHFFFAOYSA-J
XLogP31.35
TPSA466.89 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds35
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003029.53
LogP ≤ 531.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

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 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonate;tetrakis(5-[4-[(4-ethenylphenyl)methoxy]phenyl]thianthren-5-ium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonate;tetrakis(5-[4-[(4-ethenylphenyl)methoxy]phenyl]thianthren-5-ium)?
The IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonate;tetrakis(5-[4-[(4-ethenylphenyl)methoxy]phenyl]thianthren-5-ium) (CID 159937565) is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonate;tetrakis(5-[4-[(4-ethenylphenyl)methoxy]phenyl]thianthren-5-ium).
What is the SMILES notation for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonate;tetrakis(5-[4-[(4-ethenylphenyl)methoxy]phenyl]thianthren-5-ium)?
The canonical SMILES for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonate;tetrakis(5-[4-[(4-ethenylphenyl)methoxy]phenyl]thianthren-5-ium) is C=Cc1ccc(COc2ccc([S+]3c4ccccc4Sc4ccccc43)cc2)cc1.C=Cc1ccc(COc2ccc([S+]3c4ccccc4Sc4ccccc43)cc2)cc1.C=Cc1ccc(COc2ccc([S+]3c4ccccc4Sc4ccccc43)cc2)cc1.C=Cc1ccc(COc2ccc([S+]3c4ccccc4Sc4ccccc43)cc2)cc1.O=C(COC(=O)C(F)(F)S(=O)(=O)[O-])OC1C2CC3C(=O)OC1C3C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonate;tetrakis(5-[4-[(4-ethenylphenyl)methoxy]phenyl]thianthren-5-ium)?
The InChIKey is OALKAYRUUCKDNH-UHFFFAOYSA-J. The full InChI is InChI=1S/4C27H21OS2.C13H18F2O5S.C12H12F2O9S.C12H14F2O6S.C10H10F2O7S/c4*1-2-20-11-13-21(14-12-20)19-28-22-15-17-23(18-16-22)30-26-9-5-3-7-24(26)29-25-8-4-6-10-27(25)30;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(14,24(18,19)20)11(17)21-3-7(15)22-8-4-1-5-6(2-4)10(16)23-9(5)8;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;11-10(12,20(15,16)17)9(14)19-6-3-1-4-5(2-3)8(13)18-7(4)6/h4*2-18H,1,19H2;8-10H,1-7H2,(H,17,18,19);4-6,8-9H,1-3H2,(H,18,19,20);6-8H,1-5H2,(H,17,18,19);3-7H,1-2H2,(H,15,16,17)/q4*+1;;;;/p-4.
What are the key properties of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonate;tetrakis(5-[4-[(4-ethenylphenyl)methoxy]phenyl]thianthren-5-ium)?
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonate;tetrakis(5-[4-[(4-ethenylphenyl)methoxy]phenyl]thianthren-5-ium) has a molecular weight of 3029.53 g/mol, XLogP of 31.35, 35 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonate;tetrakis(5-[4-[(4-ethenylphenyl)methoxy]phenyl]thianthren-5-ium) is sourced from PubChem (CID 159937565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).