2-(2-tert-butylsulfonylethoxy)-5-iodobenzoic acid

C13H17IO5S — CID 103696890

IUPAC2-(2-tert-butylsulfonylethoxy)-5-iodobenzoic acid
SMILESCC(C)(C)S(=O)(=O)CCOc1ccc(I)cc1C(=O)O
InChIInChI=1S/C13H17IO5S/c1-13(2,3)20(17,18)7-6-19-11-5-4-9(14)8-10(11)12(15)16/h4-5,8H,6-7H2,1-3H3,(H,15,16)
InChIKeyMXNYYHJSMXEALI-UHFFFAOYSA-N
MW412.25 g/mol
LogP2.58
Rot. Bonds5

About 2-(2-tert-butylsulfonylethoxy)-5-iodobenzoic acid

2-(2-tert-butylsulfonylethoxy)-5-iodobenzoic acid (PubChem CID 103696890) has the molecular formula C13H17IO5S and a molecular weight of 412.25 g/mol. Its IUPAC name is 2-(2-tert-butylsulfonylethoxy)-5-iodobenzoic acid.

Molecular Properties

Compound Name2-(2-tert-butylsulfonylethoxy)-5-iodobenzoic acid
PubChem CID103696890
Molecular FormulaC13H17IO5S
Molecular Weight412.25 g/mol
Exact Mass411.98
IUPAC Name2-(2-tert-butylsulfonylethoxy)-5-iodobenzoic acid
SMILESCC(C)(C)S(=O)(=O)CCOc1ccc(I)cc1C(=O)O
InChIInChI=1S/C13H17IO5S/c1-13(2,3)20(17,18)7-6-19-11-5-4-9(14)8-10(11)12(15)16/h4-5,8H,6-7H2,1-3H3,(H,15,16)
InChIKeyMXNYYHJSMXEALI-UHFFFAOYSA-N
XLogP2.58
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.25
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(2-tert-butylsulfonylethoxy)benzoic acid
CID 103696888
5-iodo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoic acid
CID 112587928
5-iodo-2-propoxybenzoic acid
CID 10804556
4-amino-2-(2-tert-butylsulfonylethoxy)benzoic acid
CID 106954839
5-iodo-2-pentoxybenzoic acid
CID 82996012
4-(2-tert-butylsulfonylethoxy)-3-methylbenzoic acid
CID 107673941
5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408924
2-[2-(2-hydroxyethoxy)ethoxy]-5-iodobenzoic acid
CID 82995027
5-iodo-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 82995562
5-amino-2-(3-methylsulfonylpropoxy)benzoic acid
CID 55161960
5-iodo-2-(2-methylbutoxy)benzoic acid
CID 82995336
2-[(4-hydroxyphenyl)methoxy]-5-iodobenzoic acid
CID 82994875

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylsulfonylethoxy)-5-iodobenzoic acid?
The IUPAC name of 2-(2-tert-butylsulfonylethoxy)-5-iodobenzoic acid (CID 103696890) is 2-(2-tert-butylsulfonylethoxy)-5-iodobenzoic acid.
What is the SMILES notation for 2-(2-tert-butylsulfonylethoxy)-5-iodobenzoic acid?
The canonical SMILES for 2-(2-tert-butylsulfonylethoxy)-5-iodobenzoic acid is CC(C)(C)S(=O)(=O)CCOc1ccc(I)cc1C(=O)O.
What is the InChIKey of 2-(2-tert-butylsulfonylethoxy)-5-iodobenzoic acid?
The InChIKey is MXNYYHJSMXEALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IO5S/c1-13(2,3)20(17,18)7-6-19-11-5-4-9(14)8-10(11)12(15)16/h4-5,8H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 2-(2-tert-butylsulfonylethoxy)-5-iodobenzoic acid?
2-(2-tert-butylsulfonylethoxy)-5-iodobenzoic acid has a molecular weight of 412.25 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylsulfonylethoxy)-5-iodobenzoic acid is sourced from PubChem (CID 103696890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).