5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid

C11H14INO5S — CID 113359369

IUPAC5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid
SMILESCC(O)CCNS(=O)(=O)c1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C11H14INO5S/c1-7(14)4-5-13-19(17,18)8-2-3-10(12)9(6-8)11(15)16/h2-3,6-7,13-14H,4-5H2,1H3,(H,15,16)
InChIKeyBFXYMBDVLCJUGV-UHFFFAOYSA-N
MW399.21 g/mol
LogP1.04
Rot. Bonds6

About 5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid

5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid (PubChem CID 113359369) has the molecular formula C11H14INO5S and a molecular weight of 399.21 g/mol. Its IUPAC name is 5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid.

Molecular Properties

Compound Name5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid
PubChem CID113359369
Molecular FormulaC11H14INO5S
Molecular Weight399.21 g/mol
Exact Mass398.96
IUPAC Name5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid
SMILESCC(O)CCNS(=O)(=O)c1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C11H14INO5S/c1-7(14)4-5-13-19(17,18)8-2-3-10(12)9(6-8)11(15)16/h2-3,6-7,13-14H,4-5H2,1H3,(H,15,16)
InChIKeyBFXYMBDVLCJUGV-UHFFFAOYSA-N
XLogP1.04
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.21
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-amino-5-oxopentyl)sulfamoyl]-2-iodobenzoic acid
CID 106234811
2-iodo-5-(2-methoxypropylsulfamoyl)benzoic acid
CID 102695735
5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid
CID 107316572
5-(but-3-ynylsulfamoyl)-2-iodobenzoic acid
CID 103962532
2-iodo-5-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 103962275
2-iodo-5-(3-propoxypropylsulfamoyl)benzoic acid
CID 103962665
2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid
CID 43216892
5-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]-2-iodobenzoic acid
CID 106348559
5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]-2-iodobenzoic acid
CID 103962308
5-(hydroxysulfamoyl)-2-iodobenzoic acid
CID 103962652
2-iodo-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106426755
2-iodo-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid
CID 103962339

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid?
The IUPAC name of 5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid (CID 113359369) is 5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid.
What is the SMILES notation for 5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid?
The canonical SMILES for 5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid is CC(O)CCNS(=O)(=O)c1ccc(I)c(C(=O)O)c1.
What is the InChIKey of 5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid?
The InChIKey is BFXYMBDVLCJUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14INO5S/c1-7(14)4-5-13-19(17,18)8-2-3-10(12)9(6-8)11(15)16/h2-3,6-7,13-14H,4-5H2,1H3,(H,15,16).
What are the key properties of 5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid?
5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid has a molecular weight of 399.21 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid is sourced from PubChem (CID 113359369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).