4-[2-(1-adamantyloxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-2,6-diiodobenzenesulfonate

C29H29I2O10S- — CID 177131308

IUPAC4-[2-(1-adamantyloxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-2,6-diiodobenzenesulfonate
SMILESCC(C)(C)OC(=O)Oc1cccc(C(=O)OC23CC4CC(CC(C4)C2)C3)c1C(=O)Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1
InChIInChI=1S/C29H30I2O10S/c1-28(2,3)41-27(34)39-22-6-4-5-19(25(32)40-29-12-15-7-16(13-29)9-17(8-15)14-29)23(22)26(33)38-18-10-20(30)24(21(31)11-18)42(35,36)37/h4-6,10-11,15-17H,7-9,12-14H2,1-3H3,(H,35,36,37)/p-1
InChIKeyZUPOXWFIQJXCSL-UHFFFAOYSA-M
MW823.42 g/mol
LogP6.46
Rot. Bonds6

About 4-[2-(1-adamantyloxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-2,6-diiodobenzenesulfonate

4-[2-(1-adamantyloxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-2,6-diiodobenzenesulfonate (PubChem CID 177131308) has the molecular formula C29H29I2O10S- and a molecular weight of 823.42 g/mol. Its IUPAC name is 4-[2-(1-adamantyloxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-2,6-diiodobenzenesulfonate.

Molecular Properties

Compound Name4-[2-(1-adamantyloxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-2,6-diiodobenzenesulfonate
PubChem CID177131308
Molecular FormulaC29H29I2O10S-
Molecular Weight823.42 g/mol
Exact Mass822.96
IUPAC Name4-[2-(1-adamantyloxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-2,6-diiodobenzenesulfonate
SMILESCC(C)(C)OC(=O)Oc1cccc(C(=O)OC23CC4CC(CC(C4)C2)C3)c1C(=O)Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1
InChIInChI=1S/C29H30I2O10S/c1-28(2,3)41-27(34)39-22-6-4-5-19(25(32)40-29-12-15-7-16(13-29)9-17(8-15)14-29)23(22)26(33)38-18-10-20(30)24(21(31)11-18)42(35,36)37/h4-6,10-11,15-17H,7-9,12-14H2,1-3H3,(H,35,36,37)/p-1
InChIKeyZUPOXWFIQJXCSL-UHFFFAOYSA-M
XLogP6.46
TPSA145.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.42
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-adamantyloxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-2,6-diiodobenzenesulfonate?
The IUPAC name of 4-[2-(1-adamantyloxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-2,6-diiodobenzenesulfonate (CID 177131308) is 4-[2-(1-adamantyloxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-2,6-diiodobenzenesulfonate.
What is the SMILES notation for 4-[2-(1-adamantyloxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-2,6-diiodobenzenesulfonate?
The canonical SMILES for 4-[2-(1-adamantyloxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-2,6-diiodobenzenesulfonate is CC(C)(C)OC(=O)Oc1cccc(C(=O)OC23CC4CC(CC(C4)C2)C3)c1C(=O)Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1.
What is the InChIKey of 4-[2-(1-adamantyloxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-2,6-diiodobenzenesulfonate?
The InChIKey is ZUPOXWFIQJXCSL-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H30I2O10S/c1-28(2,3)41-27(34)39-22-6-4-5-19(25(32)40-29-12-15-7-16(13-29)9-17(8-15)14-29)23(22)26(33)38-18-10-20(30)24(21(31)11-18)42(35,36)37/h4-6,10-11,15-17H,7-9,12-14H2,1-3H3,(H,35,36,37)/p-1.
What are the key properties of 4-[2-(1-adamantyloxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-2,6-diiodobenzenesulfonate?
4-[2-(1-adamantyloxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-2,6-diiodobenzenesulfonate has a molecular weight of 823.42 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-adamantyloxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-2,6-diiodobenzenesulfonate is sourced from PubChem (CID 177131308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).