1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis([4-[2-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate

C90H106F6O26S4 — CID 162229841

IUPAC1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis([4-[2-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
SMILESCC1(C)OCC(C2OC(C)(C)OC2COC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)O1.CC1(C)OCC(C2OC(C)(C)OC2COC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)O1.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/2C31H35O7S.C15H20F4O6S.C13H18F2O6S/c2*1-30(2)35-20-27(36-30)29-26(37-31(3,4)38-29)19-34-28(32)21-33-22-15-17-25(18-16-22)39(23-11-7-5-8-12-23)24-13-9-6-10-14-24;16-14(17,15(18,19)26(22,23)24)1-2-25-11(20)12-4-9-3-10(5-12)7-13(21,6-9)8-12;14-13(15,22(18,19)20)10(16)21-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11/h2*5-18,26-27,29H,19-21H2,1-4H3;9-10,21H,1-8H2,(H,22,23,24);8-9,17H,1-7H2,(H,18,19,20)/q2*+1;;/p-2
InChIKeyZVGTXWFKCSWRES-UHFFFAOYSA-L
MW1846.07 g/mol
LogP13.77
Rot. Bonds28

About 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis([4-[2-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate

1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis([4-[2-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate (PubChem CID 162229841) has the molecular formula C90H106F6O26S4 and a molecular weight of 1846.07 g/mol. Its IUPAC name is 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis([4-[2-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis([4-[2-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
PubChem CID162229841
Molecular FormulaC90H106F6O26S4
Molecular Weight1846.07 g/mol
Exact Mass1844.58
IUPAC Name1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis([4-[2-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
SMILESCC1(C)OCC(C2OC(C)(C)OC2COC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)O1.CC1(C)OCC(C2OC(C)(C)OC2COC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)O1.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/2C31H35O7S.C15H20F4O6S.C13H18F2O6S/c2*1-30(2)35-20-27(36-30)29-26(37-31(3,4)38-29)19-34-28(32)21-33-22-15-17-25(18-16-22)39(23-11-7-5-8-12-23)24-13-9-6-10-14-24;16-14(17,15(18,19)26(22,23)24)1-2-25-11(20)12-4-9-3-10(5-12)7-13(21,6-9)8-12;14-13(15,22(18,19)20)10(16)21-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11/h2*5-18,26-27,29H,19-21H2,1-4H3;9-10,21H,1-8H2,(H,22,23,24);8-9,17H,1-7H2,(H,18,19,20)/q2*+1;;/p-2
InChIKeyZVGTXWFKCSWRES-UHFFFAOYSA-L
XLogP13.77
TPSA352.36 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds28
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001846.07
LogP ≤ 513.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

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'}

Analyze 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis([4-[2-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis([4-[2-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate?
The IUPAC name of 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis([4-[2-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate (CID 162229841) is 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis([4-[2-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis([4-[2-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis([4-[2-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate is CC1(C)OCC(C2OC(C)(C)OC2COC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)O1.CC1(C)OCC(C2OC(C)(C)OC2COC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)O1.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis([4-[2-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate?
The InChIKey is ZVGTXWFKCSWRES-UHFFFAOYSA-L. The full InChI is InChI=1S/2C31H35O7S.C15H20F4O6S.C13H18F2O6S/c2*1-30(2)35-20-27(36-30)29-26(37-31(3,4)38-29)19-34-28(32)21-33-22-15-17-25(18-16-22)39(23-11-7-5-8-12-23)24-13-9-6-10-14-24;16-14(17,15(18,19)26(22,23)24)1-2-25-11(20)12-4-9-3-10(5-12)7-13(21,6-9)8-12;14-13(15,22(18,19)20)10(16)21-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11/h2*5-18,26-27,29H,19-21H2,1-4H3;9-10,21H,1-8H2,(H,22,23,24);8-9,17H,1-7H2,(H,18,19,20)/q2*+1;;/p-2.
What are the key properties of 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis([4-[2-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate?
1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis([4-[2-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate has a molecular weight of 1846.07 g/mol, XLogP of 13.77, 28 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis([4-[2-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate is sourced from PubChem (CID 162229841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).