5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid

C12H16INO5S — CID 107316572

IUPAC5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCCCCCO)ccc1I
InChIInChI=1S/C12H16INO5S/c13-11-5-4-9(8-10(11)12(16)17)20(18,19)14-6-2-1-3-7-15/h4-5,8,14-15H,1-3,6-7H2,(H,16,17)
InChIKeyCMHGJYAXKIXEGU-UHFFFAOYSA-N
MW413.23 g/mol
LogP1.43
Rot. Bonds8

About 5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid

5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid (PubChem CID 107316572) has the molecular formula C12H16INO5S and a molecular weight of 413.23 g/mol. Its IUPAC name is 5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid.

Molecular Properties

Compound Name5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid
PubChem CID107316572
Molecular FormulaC12H16INO5S
Molecular Weight413.23 g/mol
Exact Mass412.98
IUPAC Name5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCCCCCO)ccc1I
InChIInChI=1S/C12H16INO5S/c13-11-5-4-9(8-10(11)12(16)17)20(18,19)14-6-2-1-3-7-15/h4-5,8,14-15H,1-3,6-7H2,(H,16,17)
InChIKeyCMHGJYAXKIXEGU-UHFFFAOYSA-N
XLogP1.43
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.23
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-amino-5-oxopentyl)sulfamoyl]-2-iodobenzoic acid
CID 106234811
2-bromo-5-(6-hydroxyhexylsulfamoyl)benzoic acid
CID 107847689
5-(4-hydroxybutylsulfamoyl)-2-methoxybenzoic acid
CID 106840452
2-iodo-5-(3-propoxypropylsulfamoyl)benzoic acid
CID 103962665
5-(but-3-ynylsulfamoyl)-2-iodobenzoic acid
CID 103962532
5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid
CID 113359369
2-iodo-5-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 103962275
3-bromo-2-chloro-5-(5-hydroxypentylsulfamoyl)benzoic acid
CID 107316601
5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-iodobenzoic acid
CID 106168555
5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]-2-iodobenzoic acid
CID 103962308
5-(hydroxysulfamoyl)-2-iodobenzoic acid
CID 103962652
5-(decylsulfamoyl)-2-methylbenzoic acid
CID 100820311

Frequently Asked Questions

What is the IUPAC name of 5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid?
The IUPAC name of 5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid (CID 107316572) is 5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid.
What is the SMILES notation for 5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid?
The canonical SMILES for 5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid is O=C(O)c1cc(S(=O)(=O)NCCCCCO)ccc1I.
What is the InChIKey of 5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid?
The InChIKey is CMHGJYAXKIXEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO5S/c13-11-5-4-9(8-10(11)12(16)17)20(18,19)14-6-2-1-3-7-15/h4-5,8,14-15H,1-3,6-7H2,(H,16,17).
What are the key properties of 5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid?
5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid has a molecular weight of 413.23 g/mol, XLogP of 1.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid is sourced from PubChem (CID 107316572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).