2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium

C37H43F2O8S2+ — CID 87657070

IUPAC2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCC(C)(C)OC(=O)COc1ccccc1[S+](c1ccccc1)c1ccccc1.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H25O3S.C13H18F2O5S/c1-24(2,3)27-23(25)18-26-21-16-10-11-17-22(21)28(19-12-6-4-7-13-19)20-14-8-5-9-15-20;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h4-17H,18H2,1-3H3;8-10H,1-7H2,(H,17,18,19)/q+1;
InChIKeyHVUCKUBSCLBULR-UHFFFAOYSA-N
MW717.87 g/mol
LogP7.73
Rot. Bonds10

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium (PubChem CID 87657070) has the molecular formula C37H43F2O8S2+ and a molecular weight of 717.87 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
PubChem CID87657070
Molecular FormulaC37H43F2O8S2+
Molecular Weight717.87 g/mol
Exact Mass717.24
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCC(C)(C)OC(=O)COc1ccccc1[S+](c1ccccc1)c1ccccc1.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H25O3S.C13H18F2O5S/c1-24(2,3)27-23(25)18-26-21-16-10-11-17-22(21)28(19-12-6-4-7-13-19)20-14-8-5-9-15-20;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h4-17H,18H2,1-3H3;8-10H,1-7H2,(H,17,18,19)/q+1;
InChIKeyHVUCKUBSCLBULR-UHFFFAOYSA-N
XLogP7.73
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.87
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium (CID 87657070) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium is CC(C)(C)OC(=O)COc1ccccc1[S+](c1ccccc1)c1ccccc1.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The InChIKey is HVUCKUBSCLBULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25O3S.C13H18F2O5S/c1-24(2,3)27-23(25)18-26-21-16-10-11-17-22(21)28(19-12-6-4-7-13-19)20-14-8-5-9-15-20;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h4-17H,18H2,1-3H3;8-10H,1-7H2,(H,17,18,19)/q+1;.
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium has a molecular weight of 717.87 g/mol, XLogP of 7.73, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 87657070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).