2-iodo-5-(oxan-4-ylsulfamoyl)benzoic acid

C12H14INO5S — CID 103962332

IUPAC2-iodo-5-(oxan-4-ylsulfamoyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NC2CCOCC2)ccc1I
InChIInChI=1S/C12H14INO5S/c13-11-2-1-9(7-10(11)12(15)16)20(17,18)14-8-3-5-19-6-4-8/h1-2,7-8,14H,3-6H2,(H,15,16)
InChIKeyOFBOUFNHTQDXFP-UHFFFAOYSA-N
MW411.22 g/mol
LogP1.45
Rot. Bonds4

About 2-iodo-5-(oxan-4-ylsulfamoyl)benzoic acid

2-iodo-5-(oxan-4-ylsulfamoyl)benzoic acid (PubChem CID 103962332) has the molecular formula C12H14INO5S and a molecular weight of 411.22 g/mol. Its IUPAC name is 2-iodo-5-(oxan-4-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-iodo-5-(oxan-4-ylsulfamoyl)benzoic acid
PubChem CID103962332
Molecular FormulaC12H14INO5S
Molecular Weight411.22 g/mol
Exact Mass410.96
IUPAC Name2-iodo-5-(oxan-4-ylsulfamoyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NC2CCOCC2)ccc1I
InChIInChI=1S/C12H14INO5S/c13-11-2-1-9(7-10(11)12(15)16)20(17,18)14-8-3-5-19-6-4-8/h1-2,7-8,14H,3-6H2,(H,15,16)
InChIKeyOFBOUFNHTQDXFP-UHFFFAOYSA-N
XLogP1.45
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.22
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-5-(oxolan-3-ylsulfamoyl)benzoic acid
CID 103962619
2-iodo-5-[(1-methylpiperidin-3-yl)sulfamoyl]benzoic acid
CID 103962394
5-(hydroxysulfamoyl)-2-iodobenzoic acid
CID 103962652
5-[[(1S)-1-cyclopentylethyl]sulfamoyl]-2-iodobenzoic acid
CID 103962627
3,4-dichloro-N-(oxan-4-yl)benzenesulfonamide
CID 110726881
5-[(2-cyanocyclopentyl)sulfamoyl]-2-iodobenzoic acid
CID 103962487
3-chloro-4-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 110726898
3-amino-N-(oxan-4-yl)benzenesulfonamide
CID 43609614
2-chloro-5-[(4-methylcyclohexyl)sulfamoyl]benzoic acid
CID 43082280
2-methyl-4-(oxan-4-ylsulfamoyl)benzenecarbothioamide
CID 106920065
5-(dimethylaminosulfamoyl)-2-iodobenzoic acid
CID 103962667
4-(cyclopropylsulfamoyl)-2-(trifluoromethyl)benzoic acid
CID 68756811

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-(oxan-4-ylsulfamoyl)benzoic acid?
The IUPAC name of 2-iodo-5-(oxan-4-ylsulfamoyl)benzoic acid (CID 103962332) is 2-iodo-5-(oxan-4-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-iodo-5-(oxan-4-ylsulfamoyl)benzoic acid?
The canonical SMILES for 2-iodo-5-(oxan-4-ylsulfamoyl)benzoic acid is O=C(O)c1cc(S(=O)(=O)NC2CCOCC2)ccc1I.
What is the InChIKey of 2-iodo-5-(oxan-4-ylsulfamoyl)benzoic acid?
The InChIKey is OFBOUFNHTQDXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO5S/c13-11-2-1-9(7-10(11)12(15)16)20(17,18)14-8-3-5-19-6-4-8/h1-2,7-8,14H,3-6H2,(H,15,16).
What are the key properties of 2-iodo-5-(oxan-4-ylsulfamoyl)benzoic acid?
2-iodo-5-(oxan-4-ylsulfamoyl)benzoic acid has a molecular weight of 411.22 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-(oxan-4-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 103962332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).