2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxyethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxyethanesulfonate

C87H88I5O36S5-5 — CID 160958725

IUPAC2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxyethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxyethanesulfonate
SMILESO=C(OCCS(=O)(=O)[O-])c1ccc(I)cc1OC(=O)C12CC3CC(C1)C(=O)C(C3)C2.O=C(OCCS(=O)(=O)[O-])c1ccc(I)cc1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])c1ccc(I)cc1OC(=O)C1CCCC1.O=C(OCCS(=O)(=O)[O-])c1ccc(I)cc1OC(=O)C1CCCCC1.O=C(Oc1cc(I)ccc1C(=O)OCCS(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C20H21IO8S.C20H23IO7S.C16H19IO7S.C16H13IO7S.C15H17IO7S/c21-14-1-2-15(18(23)28-3-4-30(25,26)27)16(7-14)29-19(24)20-8-11-5-12(9-20)17(22)13(6-11)10-20;21-15-1-2-16(18(22)27-3-4-29(24,25)26)17(8-15)28-19(23)20-9-12-5-13(10-20)7-14(6-12)11-20;2*17-12-6-7-13(16(19)23-8-9-25(20,21)22)14(10-12)24-15(18)11-4-2-1-3-5-11;16-11-5-6-12(15(18)22-7-8-24(19,20)21)13(9-11)23-14(17)10-3-1-2-4-10/h1-2,7,11-13H,3-6,8-10H2,(H,25,26,27);1-2,8,12-14H,3-7,9-11H2,(H,24,25,26);6-7,10-11H,1-5,8-9H2,(H,20,21,22);1-7,10H,8-9H2,(H,20,21,22);5-6,9-10H,1-4,7-8H2,(H,19,20,21)/p-5
InChIKeySWSUAIPTJSLPAU-UHFFFAOYSA-I
MW2504.48 g/mol
LogP12.19
Rot. Bonds30

About 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxyethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxyethanesulfonate

2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxyethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxyethanesulfonate (PubChem CID 160958725) has the molecular formula C87H88I5O36S5-5 and a molecular weight of 2504.48 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxyethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxyethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxyethanesulfonate
PubChem CID160958725
Molecular FormulaC87H88I5O36S5-5
Molecular Weight2504.48 g/mol
Exact Mass2502.89
IUPAC Name2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxyethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxyethanesulfonate
SMILESO=C(OCCS(=O)(=O)[O-])c1ccc(I)cc1OC(=O)C12CC3CC(C1)C(=O)C(C3)C2.O=C(OCCS(=O)(=O)[O-])c1ccc(I)cc1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])c1ccc(I)cc1OC(=O)C1CCCC1.O=C(OCCS(=O)(=O)[O-])c1ccc(I)cc1OC(=O)C1CCCCC1.O=C(Oc1cc(I)ccc1C(=O)OCCS(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C20H21IO8S.C20H23IO7S.C16H19IO7S.C16H13IO7S.C15H17IO7S/c21-14-1-2-15(18(23)28-3-4-30(25,26)27)16(7-14)29-19(24)20-8-11-5-12(9-20)17(22)13(6-11)10-20;21-15-1-2-16(18(22)27-3-4-29(24,25)26)17(8-15)28-19(23)20-9-12-5-13(10-20)7-14(6-12)11-20;2*17-12-6-7-13(16(19)23-8-9-25(20,21)22)14(10-12)24-15(18)11-4-2-1-3-5-11;16-11-5-6-12(15(18)22-7-8-24(19,20)21)13(9-11)23-14(17)10-3-1-2-4-10/h1-2,7,11-13H,3-6,8-10H2,(H,25,26,27);1-2,8,12-14H,3-7,9-11H2,(H,24,25,26);6-7,10-11H,1-5,8-9H2,(H,20,21,22);1-7,10H,8-9H2,(H,20,21,22);5-6,9-10H,1-4,7-8H2,(H,19,20,21)/p-5
InChIKeySWSUAIPTJSLPAU-UHFFFAOYSA-I
XLogP12.19
TPSA566.07 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds30
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002504.48
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxyethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxyethanesulfonate with MolForge

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Related Compounds

2-[[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]amino]ethanesulfonate;2-[(2-benzoyloxy-4-iodobenzoyl)amino]ethanesulfonate;2-[[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]amino]ethanesulfonate;2-[[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]amino]ethanesulfonate;2-[[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]amino]ethanesulfonate
CID 158465443
2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxyethanesulfonate;2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxyethanesulfonate
CID 167543618
2-[2-(adamantane-1-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate
CID 162191336
2-[[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]amino]ethanesulfonate;2-[[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]amino]ethanesulfonate;2-[[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]amino]ethanesulfonate;2-[[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]amino]ethanesulfonate
CID 165054576
3,3,3-trifluoro-2-[[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]amino]-2-(trifluoromethyl)propane-1-sulfonate
CID 156683868
CID 167546696
CID 167546696
2-[(2-benzoyloxy-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 156684004
2-[[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]amino]-3,3,3-trifluoropropane-1-sulfonic acid
CID 159202950
ethyl 2-(cyclohexanecarbonyloxy)benzoate
CID 151472911
2-[2-(adamantane-1-carbonyloxy)acetyl]oxyethyl-trimethylazanium;2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;bis(2-benzoyloxyethyl(trimethyl)azanium);2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;pentane
CID 161111753
tris[2-(adamantane-1-carbonyloxy)ethyl]azanium;tris(2-benzoyloxyethyl)azanium;tris[2-(cyclohexanecarbonyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]azanium;tris[2-(methoxymethoxy)ethyl]azanium
CID 161147542
2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate
CID 153471769

Frequently Asked Questions

What is the IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxyethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxyethanesulfonate?
The IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxyethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxyethanesulfonate (CID 160958725) is 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxyethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxyethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxyethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxyethanesulfonate is O=C(OCCS(=O)(=O)[O-])c1ccc(I)cc1OC(=O)C12CC3CC(C1)C(=O)C(C3)C2.O=C(OCCS(=O)(=O)[O-])c1ccc(I)cc1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])c1ccc(I)cc1OC(=O)C1CCCC1.O=C(OCCS(=O)(=O)[O-])c1ccc(I)cc1OC(=O)C1CCCCC1.O=C(Oc1cc(I)ccc1C(=O)OCCS(=O)(=O)[O-])c1ccccc1.
What is the InChIKey of 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxyethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxyethanesulfonate?
The InChIKey is SWSUAIPTJSLPAU-UHFFFAOYSA-I. The full InChI is InChI=1S/C20H21IO8S.C20H23IO7S.C16H19IO7S.C16H13IO7S.C15H17IO7S/c21-14-1-2-15(18(23)28-3-4-30(25,26)27)16(7-14)29-19(24)20-8-11-5-12(9-20)17(22)13(6-11)10-20;21-15-1-2-16(18(22)27-3-4-29(24,25)26)17(8-15)28-19(23)20-9-12-5-13(10-20)7-14(6-12)11-20;2*17-12-6-7-13(16(19)23-8-9-25(20,21)22)14(10-12)24-15(18)11-4-2-1-3-5-11;16-11-5-6-12(15(18)22-7-8-24(19,20)21)13(9-11)23-14(17)10-3-1-2-4-10/h1-2,7,11-13H,3-6,8-10H2,(H,25,26,27);1-2,8,12-14H,3-7,9-11H2,(H,24,25,26);6-7,10-11H,1-5,8-9H2,(H,20,21,22);1-7,10H,8-9H2,(H,20,21,22);5-6,9-10H,1-4,7-8H2,(H,19,20,21)/p-5.
What are the key properties of 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxyethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxyethanesulfonate?
2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxyethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxyethanesulfonate has a molecular weight of 2504.48 g/mol, XLogP of 12.19, 30 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxyethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxyethanesulfonate is sourced from PubChem (CID 160958725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).