4-[2-(2-fluoro-4-hydroxy-6-iodophenoxy)acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate

C18H17FIO7S- — CID 170531449

IUPAC4-[2-(2-fluoro-4-hydroxy-6-iodophenoxy)acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)COc1c(F)cc(O)cc1I
InChIInChI=1S/C18H18FIO7S/c1-9(2)12-7-15(10(3)4-16(12)28(23,24)25)27-17(22)8-26-18-13(19)5-11(21)6-14(18)20/h4-7,9,21H,8H2,1-3H3,(H,23,24,25)/p-1
InChIKeyIKBGELYMXUALMG-UHFFFAOYSA-M
MW523.30 g/mol
LogP3.46
Rot. Bonds6

About 4-[2-(2-fluoro-4-hydroxy-6-iodophenoxy)acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate

4-[2-(2-fluoro-4-hydroxy-6-iodophenoxy)acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate (PubChem CID 170531449) has the molecular formula C18H17FIO7S- and a molecular weight of 523.30 g/mol. Its IUPAC name is 4-[2-(2-fluoro-4-hydroxy-6-iodophenoxy)acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate.

Molecular Properties

Compound Name4-[2-(2-fluoro-4-hydroxy-6-iodophenoxy)acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
PubChem CID170531449
Molecular FormulaC18H17FIO7S-
Molecular Weight523.30 g/mol
Exact Mass522.97
IUPAC Name4-[2-(2-fluoro-4-hydroxy-6-iodophenoxy)acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)COc1c(F)cc(O)cc1I
InChIInChI=1S/C18H18FIO7S/c1-9(2)12-7-15(10(3)4-16(12)28(23,24)25)27-17(22)8-26-18-13(19)5-11(21)6-14(18)20/h4-7,9,21H,8H2,1-3H3,(H,23,24,25)/p-1
InChIKeyIKBGELYMXUALMG-UHFFFAOYSA-M
XLogP3.46
TPSA112.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.30
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 164731940
4-(2,3-diiodobenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 170530917
4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 140708469
4-[4-(4-iodobenzoyl)oxybutanoyloxy]-5-methyl-2-propan-2-ylbenzenesulfonate
CID 170531050
4-[2-(2-iodobenzoyl)oxyacetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 170531462
5-methyl-2-propan-2-yl-4-(2,3,5-triiodophenyl)sulfonyloxybenzenesulfonate
CID 176636680
5-methyl-4-(2,3,4,5,6-pentaiodobenzoyl)oxy-2-propan-2-ylbenzenesulfonic acid
CID 170531373
2-(2-methyl-5-propan-2-yl-4-sulfamoylphenoxy)acetic acid
CID 81005006
5-methyl-2-propan-2-yl-4-(2,3,4-triiodobenzoyl)oxybenzenesulfonic acid
CID 170531041
4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 176845906
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-acetamido-5-methyl-2-propan-2-ylbenzenesulfonate
CID 177277130

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluoro-4-hydroxy-6-iodophenoxy)acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
The IUPAC name of 4-[2-(2-fluoro-4-hydroxy-6-iodophenoxy)acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate (CID 170531449) is 4-[2-(2-fluoro-4-hydroxy-6-iodophenoxy)acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate.
What is the SMILES notation for 4-[2-(2-fluoro-4-hydroxy-6-iodophenoxy)acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
The canonical SMILES for 4-[2-(2-fluoro-4-hydroxy-6-iodophenoxy)acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate is Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)COc1c(F)cc(O)cc1I.
What is the InChIKey of 4-[2-(2-fluoro-4-hydroxy-6-iodophenoxy)acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
The InChIKey is IKBGELYMXUALMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18FIO7S/c1-9(2)12-7-15(10(3)4-16(12)28(23,24)25)27-17(22)8-26-18-13(19)5-11(21)6-14(18)20/h4-7,9,21H,8H2,1-3H3,(H,23,24,25)/p-1.
What are the key properties of 4-[2-(2-fluoro-4-hydroxy-6-iodophenoxy)acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
4-[2-(2-fluoro-4-hydroxy-6-iodophenoxy)acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate has a molecular weight of 523.30 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluoro-4-hydroxy-6-iodophenoxy)acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 170531449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).