2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;bis(bis(4-tert-butylphenyl)iodanium);bis(bis[4-(2-methylbutan-2-yl)phenyl]iodanium);4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(diphenyliodanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate

C174H224I6O38S6 — CID 160920671

IUPAC2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;bis(bis(4-tert-butylphenyl)iodanium);bis(bis[4-(2-methylbutan-2-yl)phenyl]iodanium);4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(diphenyliodanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.CCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.O=C(O)C1CCCCC1C(=O)OCCCCS(=O)(=O)[O-].O=C(OCCCS(=O)(=O)[O-])C1CC2CCC1C2.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])C1C2CC3OC(=O)C1C3C2.O=C(OCCS(=O)(=O)[O-])C1C2CC3OC(=O)C1C3O2.O=C(OCCS(=O)(=O)[O-])C1CC2CCC1O2.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/2C22H30I.2C20H26I.C13H20O5S.2C12H10I.C12H20O7S.C11H14O7S.C11H18O5S.C10H12O8S.C9H14O6S/c2*1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;2*1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;13-11(14)9-5-1-2-6-10(9)12(15)19-7-3-4-8-20(16,17)18;12-10(17-1-2-19(14,15)16)8-5-3-6-7(4-5)18-11(13)9(6)8;12-11(16-4-1-5-17(13,14)15)10-7-8-2-3-9(10)6-8;11-9(16-1-2-19(13,14)15)6-4-3-5-8(17-4)7(6)10(12)18-5;10-9(14-3-4-16(11,12)13)7-5-6-1-2-8(7)15-6/h2*9-16H,7-8H2,1-6H3;2*7-14H,1-6H3;9-11H,1-8H2,(H,15,16,17);2*1-10H;9-10H,1-8H2,(H,13,14)(H,16,17,18);5-9H,1-4H2,(H,14,15,16);8-10H,1-7H2,(H,13,14,15);4-8H,1-3H2,(H,13,14,15);6-8H,1-5H2,(H,11,12,13)/q4*+1;;2*+1;;;;;/p-6
InChIKeySRZGGNVXZLRBFB-UHFFFAOYSA-H
MW3877.49 g/mol
LogP11.09
Rot. Bonds48

About 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;bis(bis(4-tert-butylphenyl)iodanium);bis(bis[4-(2-methylbutan-2-yl)phenyl]iodanium);4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(diphenyliodanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate

2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;bis(bis(4-tert-butylphenyl)iodanium);bis(bis[4-(2-methylbutan-2-yl)phenyl]iodanium);4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(diphenyliodanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate (PubChem CID 160920671) has the molecular formula C174H224I6O38S6 and a molecular weight of 3877.49 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;bis(bis(4-tert-butylphenyl)iodanium);bis(bis[4-(2-methylbutan-2-yl)phenyl]iodanium);4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(diphenyliodanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;bis(bis(4-tert-butylphenyl)iodanium);bis(bis[4-(2-methylbutan-2-yl)phenyl]iodanium);4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(diphenyliodanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate
PubChem CID160920671
Molecular FormulaC174H224I6O38S6
Molecular Weight3877.49 g/mol
Exact Mass3874.82
IUPAC Name2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;bis(bis(4-tert-butylphenyl)iodanium);bis(bis[4-(2-methylbutan-2-yl)phenyl]iodanium);4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(diphenyliodanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.CCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.O=C(O)C1CCCCC1C(=O)OCCCCS(=O)(=O)[O-].O=C(OCCCS(=O)(=O)[O-])C1CC2CCC1C2.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])C1C2CC3OC(=O)C1C3C2.O=C(OCCS(=O)(=O)[O-])C1C2CC3OC(=O)C1C3O2.O=C(OCCS(=O)(=O)[O-])C1CC2CCC1O2.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/2C22H30I.2C20H26I.C13H20O5S.2C12H10I.C12H20O7S.C11H14O7S.C11H18O5S.C10H12O8S.C9H14O6S/c2*1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;2*1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;13-11(14)9-5-1-2-6-10(9)12(15)19-7-3-4-8-20(16,17)18;12-10(17-1-2-19(14,15)16)8-5-3-6-7(4-5)18-11(13)9(6)8;12-11(16-4-1-5-17(13,14)15)10-7-8-2-3-9(10)6-8;11-9(16-1-2-19(13,14)15)6-4-3-5-8(17-4)7(6)10(12)18-5;10-9(14-3-4-16(11,12)13)7-5-6-1-2-8(7)15-6/h2*9-16H,7-8H2,1-6H3;2*7-14H,1-6H3;9-11H,1-8H2,(H,15,16,17);2*1-10H;9-10H,1-8H2,(H,13,14)(H,16,17,18);5-9H,1-4H2,(H,14,15,16);8-10H,1-7H2,(H,13,14,15);4-8H,1-3H2,(H,13,14,15);6-8H,1-5H2,(H,11,12,13)/q4*+1;;2*+1;;;;;/p-6
InChIKeySRZGGNVXZLRBFB-UHFFFAOYSA-H
XLogP11.09
TPSA609.36 Ų
H-Bond Donors1
H-Bond Acceptors37
Rotatable Bonds48
Heavy Atoms224
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003877.49
LogP ≤ 511.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;bis(bis(4-tert-butylphenyl)iodanium);bis(bis[4-(2-methylbutan-2-yl)phenyl]iodanium);4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(diphenyliodanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate 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)ethanesulfonate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;bis(bis(4-tert-butylphenyl)iodanium);bis(bis[4-(2-methylbutan-2-yl)phenyl]iodanium);4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(diphenyliodanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate?
The IUPAC name of 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;bis(bis(4-tert-butylphenyl)iodanium);bis(bis[4-(2-methylbutan-2-yl)phenyl]iodanium);4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(diphenyliodanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate (CID 160920671) is 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;bis(bis(4-tert-butylphenyl)iodanium);bis(bis[4-(2-methylbutan-2-yl)phenyl]iodanium);4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(diphenyliodanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;bis(bis(4-tert-butylphenyl)iodanium);bis(bis[4-(2-methylbutan-2-yl)phenyl]iodanium);4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(diphenyliodanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;bis(bis(4-tert-butylphenyl)iodanium);bis(bis[4-(2-methylbutan-2-yl)phenyl]iodanium);4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(diphenyliodanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.CCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.O=C(O)C1CCCCC1C(=O)OCCCCS(=O)(=O)[O-].O=C(OCCCS(=O)(=O)[O-])C1CC2CCC1C2.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])C1C2CC3OC(=O)C1C3C2.O=C(OCCS(=O)(=O)[O-])C1C2CC3OC(=O)C1C3O2.O=C(OCCS(=O)(=O)[O-])C1CC2CCC1O2.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;bis(bis(4-tert-butylphenyl)iodanium);bis(bis[4-(2-methylbutan-2-yl)phenyl]iodanium);4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(diphenyliodanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate?
The InChIKey is SRZGGNVXZLRBFB-UHFFFAOYSA-H. The full InChI is InChI=1S/2C22H30I.2C20H26I.C13H20O5S.2C12H10I.C12H20O7S.C11H14O7S.C11H18O5S.C10H12O8S.C9H14O6S/c2*1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;2*1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;13-11(14)9-5-1-2-6-10(9)12(15)19-7-3-4-8-20(16,17)18;12-10(17-1-2-19(14,15)16)8-5-3-6-7(4-5)18-11(13)9(6)8;12-11(16-4-1-5-17(13,14)15)10-7-8-2-3-9(10)6-8;11-9(16-1-2-19(13,14)15)6-4-3-5-8(17-4)7(6)10(12)18-5;10-9(14-3-4-16(11,12)13)7-5-6-1-2-8(7)15-6/h2*9-16H,7-8H2,1-6H3;2*7-14H,1-6H3;9-11H,1-8H2,(H,15,16,17);2*1-10H;9-10H,1-8H2,(H,13,14)(H,16,17,18);5-9H,1-4H2,(H,14,15,16);8-10H,1-7H2,(H,13,14,15);4-8H,1-3H2,(H,13,14,15);6-8H,1-5H2,(H,11,12,13)/q4*+1;;2*+1;;;;;/p-6.
What are the key properties of 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;bis(bis(4-tert-butylphenyl)iodanium);bis(bis[4-(2-methylbutan-2-yl)phenyl]iodanium);4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(diphenyliodanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate?
2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;bis(bis(4-tert-butylphenyl)iodanium);bis(bis[4-(2-methylbutan-2-yl)phenyl]iodanium);4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(diphenyliodanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate has a molecular weight of 3877.49 g/mol, XLogP of 11.09, 48 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;bis(bis(4-tert-butylphenyl)iodanium);bis(bis[4-(2-methylbutan-2-yl)phenyl]iodanium);4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(diphenyliodanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate is sourced from PubChem (CID 160920671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).