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

C79H70I4O29S4-4 — CID 167543618

IUPAC2-[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
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)C1C=Cc2ccccc21.O=C(OCCS(=O)(=O)[O-])c1ccc(I)cc1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C20H21IO8S.C20H23IO7S.C20H15IO7S.C19H15IO7S/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;21-14-8-9-17(19(22)27-10-11-29(24,25)26)18(12-14)28-20(23)16-7-3-5-13-4-1-2-6-15(13)16;20-13-6-8-16(18(21)26-9-10-28(23,24)25)17(11-13)27-19(22)15-7-5-12-3-1-2-4-14(12)15/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);1-9,12H,10-11H2,(H,24,25,26);1-8,11,15H,9-10H2,(H,23,24,25)/p-4
InChIKeyBMYJYMBMYNGUTO-UHFFFAOYSA-J
MW2119.28 g/mol
LogP11.48
Rot. Bonds24

About 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

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 (PubChem CID 167543618) has the molecular formula C79H70I4O29S4-4 and a molecular weight of 2119.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167543618
Molecular FormulaC79H70I4O29S4-4
Molecular Weight2119.28 g/mol
Exact Mass2117.91
IUPAC Name2-[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
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)C1C=Cc2ccccc21.O=C(OCCS(=O)(=O)[O-])c1ccc(I)cc1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C20H21IO8S.C20H23IO7S.C20H15IO7S.C19H15IO7S/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;21-14-8-9-17(19(22)27-10-11-29(24,25)26)18(12-14)28-20(23)16-7-3-5-13-4-1-2-6-15(13)16;20-13-6-8-16(18(21)26-9-10-28(23,24)25)17(11-13)27-19(22)15-7-5-12-3-1-2-4-14(12)15/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);1-9,12H,10-11H2,(H,24,25,26);1-8,11,15H,9-10H2,(H,23,24,25)/p-4
InChIKeyBMYJYMBMYNGUTO-UHFFFAOYSA-J
XLogP11.48
TPSA456.27 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds24
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002119.28
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

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-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)C1C=Cc2ccccc21.O=C(OCCS(=O)(=O)[O-])c1ccc(I)cc1OC(=O)c1cccc2ccccc12.
What is the InChIKey of 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?
The InChIKey is BMYJYMBMYNGUTO-UHFFFAOYSA-J. The full InChI is InChI=1S/C20H21IO8S.C20H23IO7S.C20H15IO7S.C19H15IO7S/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;21-14-8-9-17(19(22)27-10-11-29(24,25)26)18(12-14)28-20(23)16-7-3-5-13-4-1-2-6-15(13)16;20-13-6-8-16(18(21)26-9-10-28(23,24)25)17(11-13)27-19(22)15-7-5-12-3-1-2-4-14(12)15/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);1-9,12H,10-11H2,(H,24,25,26);1-8,11,15H,9-10H2,(H,23,24,25)/p-4.
What are the key properties of 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?
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 has a molecular weight of 2119.28 g/mol, XLogP of 11.48, 24 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167543618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).