4-(2,3-diiodobenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate

C17H15I2O5S- — CID 170530917

IUPAC4-(2,3-diiodobenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1cccc(I)c1I
InChIInChI=1S/C17H16I2O5S/c1-9(2)12-8-14(10(3)7-15(12)25(21,22)23)24-17(20)11-5-4-6-13(18)16(11)19/h4-9H,1-3H3,(H,21,22,23)/p-1
InChIKeyQCLPJFHJGRORRI-UHFFFAOYSA-M
MW585.18 g/mol
LogP4.45
Rot. Bonds4

About 4-(2,3-diiodobenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate

4-(2,3-diiodobenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate (PubChem CID 170530917) has the molecular formula C17H15I2O5S- and a molecular weight of 585.18 g/mol. Its IUPAC name is 4-(2,3-diiodobenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate.

Molecular Properties

Compound Name4-(2,3-diiodobenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
PubChem CID170530917
Molecular FormulaC17H15I2O5S-
Molecular Weight585.18 g/mol
Exact Mass584.87
IUPAC Name4-(2,3-diiodobenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1cccc(I)c1I
InChIInChI=1S/C17H16I2O5S/c1-9(2)12-8-14(10(3)7-15(12)25(21,22)23)24-17(20)11-5-4-6-13(18)16(11)19/h4-9H,1-3H3,(H,21,22,23)/p-1
InChIKeyQCLPJFHJGRORRI-UHFFFAOYSA-M
XLogP4.45
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.18
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-propan-2-yl-4-(2,3,4-triiodobenzoyl)oxybenzenesulfonic acid
CID 170531041
4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 140708469
4-[2-(2-iodobenzoyl)oxyacetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 170531462
5-methyl-2-propan-2-yl-4-(2,3,4-triiodophenoxy)carbonylbenzenesulfonic acid
CID 176623747
5-methyl-4-(2,3,4,5,6-pentaiodobenzoyl)oxy-2-propan-2-ylbenzenesulfonic acid
CID 170531373
5-methyl-2-propan-2-yl-4-(2,3,5-triiodophenyl)sulfonyloxybenzenesulfonate
CID 176636680
4-[4-(4-iodobenzoyl)oxybutanoyloxy]-5-methyl-2-propan-2-ylbenzenesulfonate
CID 170531050
4-[2-(2-fluoro-4-hydroxy-6-iodophenoxy)acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 170531449
4-(15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 176879737
4-[2-(2,3-diiodobenzoyl)oxyacetyl]oxy-2-methyl-6-propan-2-ylbenzenesulfonic acid
CID 176623767
3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 153471808
4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 164731940

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-diiodobenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
The IUPAC name of 4-(2,3-diiodobenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate (CID 170530917) is 4-(2,3-diiodobenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate.
What is the SMILES notation for 4-(2,3-diiodobenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
The canonical SMILES for 4-(2,3-diiodobenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate is Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1cccc(I)c1I.
What is the InChIKey of 4-(2,3-diiodobenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
The InChIKey is QCLPJFHJGRORRI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16I2O5S/c1-9(2)12-8-14(10(3)7-15(12)25(21,22)23)24-17(20)11-5-4-6-13(18)16(11)19/h4-9H,1-3H3,(H,21,22,23)/p-1.
What are the key properties of 4-(2,3-diiodobenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
4-(2,3-diiodobenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate has a molecular weight of 585.18 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-diiodobenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 170530917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).