2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2-trifluoro-3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carbonyloxy)propane-1-sulfonate

C65H89F5O14S4 — CID 159625509

IUPAC2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2-trifluoro-3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carbonyloxy)propane-1-sulfonate
SMILESCc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.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)C(F)(F)S(=O)(=O)[O-])C12CC3CC4C5CC(CC41)CC2C5C3
InChIInChI=1S/C18H23F3O5S.2C17H25O2S.C13H18F2O5S/c19-15(18(20,21)27(23,24)25)7-26-16(22)17-6-9-2-11-10-1-8(4-13(11)17)5-14(17)12(10)3-9;2*1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-15H,1-7H2,(H,23,24,25);2*5-8,16H,9-12H2,1-4H3;8-10H,1-7H2,(H,17,18,19)/q;2*+1;/p-2
InChIKeyMOKXSWYTXKAGCL-UHFFFAOYSA-L
MW1317.67 g/mol
LogP11.08
Rot. Bonds15

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2-trifluoro-3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carbonyloxy)propane-1-sulfonate

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2-trifluoro-3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carbonyloxy)propane-1-sulfonate (PubChem CID 159625509) has the molecular formula C65H89F5O14S4 and a molecular weight of 1317.67 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2-trifluoro-3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carbonyloxy)propane-1-sulfonate.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2-trifluoro-3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carbonyloxy)propane-1-sulfonate
PubChem CID159625509
Molecular FormulaC65H89F5O14S4
Molecular Weight1317.67 g/mol
Exact Mass1316.51
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2-trifluoro-3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carbonyloxy)propane-1-sulfonate
SMILESCc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.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)C(F)(F)S(=O)(=O)[O-])C12CC3CC4C5CC(CC41)CC2C5C3
InChIInChI=1S/C18H23F3O5S.2C17H25O2S.C13H18F2O5S/c19-15(18(20,21)27(23,24)25)7-26-16(22)17-6-9-2-11-10-1-8(4-13(11)17)5-14(17)12(10)3-9;2*1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-15H,1-7H2,(H,23,24,25);2*5-8,16H,9-12H2,1-4H3;8-10H,1-7H2,(H,17,18,19)/q;2*+1;/p-2
InChIKeyMOKXSWYTXKAGCL-UHFFFAOYSA-L
XLogP11.08
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001317.67
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2-trifluoro-3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carbonyloxy)propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2-trifluoro-3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carbonyloxy)propane-1-sulfonate?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2-trifluoro-3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carbonyloxy)propane-1-sulfonate (CID 159625509) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2-trifluoro-3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carbonyloxy)propane-1-sulfonate.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2-trifluoro-3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carbonyloxy)propane-1-sulfonate?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2-trifluoro-3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carbonyloxy)propane-1-sulfonate is Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.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)C(F)(F)S(=O)(=O)[O-])C12CC3CC4C5CC(CC41)CC2C5C3.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2-trifluoro-3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carbonyloxy)propane-1-sulfonate?
The InChIKey is MOKXSWYTXKAGCL-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H23F3O5S.2C17H25O2S.C13H18F2O5S/c19-15(18(20,21)27(23,24)25)7-26-16(22)17-6-9-2-11-10-1-8(4-13(11)17)5-14(17)12(10)3-9;2*1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-15H,1-7H2,(H,23,24,25);2*5-8,16H,9-12H2,1-4H3;8-10H,1-7H2,(H,17,18,19)/q;2*+1;/p-2.
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2-trifluoro-3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carbonyloxy)propane-1-sulfonate?
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2-trifluoro-3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carbonyloxy)propane-1-sulfonate has a molecular weight of 1317.67 g/mol, XLogP of 11.08, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2-trifluoro-3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carbonyloxy)propane-1-sulfonate is sourced from PubChem (CID 159625509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).