5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-iodobenzoic acid

C10H10F2INO5S — CID 106168555

IUPAC5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-iodobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCC(F)(F)CO)ccc1I
InChIInChI=1S/C10H10F2INO5S/c11-10(12,5-15)4-14-20(18,19)6-1-2-8(13)7(3-6)9(16)17/h1-3,14-15H,4-5H2,(H,16,17)
InChIKeyLYHSDFAWJFOXBB-UHFFFAOYSA-N
MW421.16 g/mol
LogP0.90
Rot. Bonds6

About 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-iodobenzoic acid

5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-iodobenzoic acid (PubChem CID 106168555) has the molecular formula C10H10F2INO5S and a molecular weight of 421.16 g/mol. Its IUPAC name is 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-iodobenzoic acid.

Molecular Properties

Compound Name5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-iodobenzoic acid
PubChem CID106168555
Molecular FormulaC10H10F2INO5S
Molecular Weight421.16 g/mol
Exact Mass420.93
IUPAC Name5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-iodobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCC(F)(F)CO)ccc1I
InChIInChI=1S/C10H10F2INO5S/c11-10(12,5-15)4-14-20(18,19)6-1-2-8(13)7(3-6)9(16)17/h1-3,14-15H,4-5H2,(H,16,17)
InChIKeyLYHSDFAWJFOXBB-UHFFFAOYSA-N
XLogP0.90
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.16
LogP ≤ 50.90
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-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-hydroxybenzoic acid
CID 106168637
5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-methylbenzamide
CID 104858816
5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid
CID 107316572
2-[4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]phenoxy]acetic acid
CID 106168686
5-(hydroxysulfamoyl)-2-iodobenzoic acid
CID 103962652
2-iodo-5-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 103962275
5-(but-3-ynylsulfamoyl)-2-iodobenzoic acid
CID 103962532
4-amino-N-(2,2-difluoro-3-hydroxypropyl)-3-methylbenzenesulfonamide
CID 106165658
5-[(5-amino-5-oxopentyl)sulfamoyl]-2-iodobenzoic acid
CID 106234811
5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]-2-iodobenzoic acid
CID 103962308
2-iodo-5-(pyridin-4-ylmethylsulfamoyl)benzoic acid
CID 103962241
5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid
CID 113359369

Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-iodobenzoic acid?
The IUPAC name of 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-iodobenzoic acid (CID 106168555) is 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-iodobenzoic acid.
What is the SMILES notation for 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-iodobenzoic acid?
The canonical SMILES for 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-iodobenzoic acid is O=C(O)c1cc(S(=O)(=O)NCC(F)(F)CO)ccc1I.
What is the InChIKey of 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-iodobenzoic acid?
The InChIKey is LYHSDFAWJFOXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2INO5S/c11-10(12,5-15)4-14-20(18,19)6-1-2-8(13)7(3-6)9(16)17/h1-3,14-15H,4-5H2,(H,16,17).
What are the key properties of 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-iodobenzoic acid?
5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-iodobenzoic acid has a molecular weight of 421.16 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-iodobenzoic acid is sourced from PubChem (CID 106168555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).