5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-iodobenzoic acid

C12H14INO5S — CID 107215221

IUPAC5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-iodobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCC[C@@H]2CO)ccc1I
InChIInChI=1S/C12H14INO5S/c13-11-4-3-9(6-10(11)12(16)17)20(18,19)14-5-1-2-8(14)7-15/h3-4,6,8,15H,1-2,5,7H2,(H,16,17)/t8-/m1/s1
InChIKeyKKOYWNCQXIYYPZ-MRVPVSSYSA-N
MW411.22 g/mol
LogP1.13
Rot. Bonds4

About 5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-iodobenzoic acid

5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-iodobenzoic acid (PubChem CID 107215221) has the molecular formula C12H14INO5S and a molecular weight of 411.22 g/mol. Its IUPAC name is 5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-iodobenzoic acid.

Molecular Properties

Compound Name5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-iodobenzoic acid
PubChem CID107215221
Molecular FormulaC12H14INO5S
Molecular Weight411.22 g/mol
Exact Mass410.96
IUPAC Name5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-iodobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCC[C@@H]2CO)ccc1I
InChIInChI=1S/C12H14INO5S/c13-11-4-3-9(6-10(11)12(16)17)20(18,19)14-5-1-2-8(14)7-15/h3-4,6,8,15H,1-2,5,7H2,(H,16,17)/t8-/m1/s1
InChIKeyKKOYWNCQXIYYPZ-MRVPVSSYSA-N
XLogP1.13
TPSA94.91 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 ≤ 51.13
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-fluoro-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 61408927
2-chloro-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215234
5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 107215310
5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-iodobenzoic acid
CID 103962466
2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenoxy]acetic acid
CID 61408834
[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 3294316
[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409059
[1-(4-bromo-3-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409204
[(2S)-1-(3-bromo-4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 71911370
[1-(3-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 3809437
1-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 66260795
1-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 79028773

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-iodobenzoic acid?
The IUPAC name of 5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-iodobenzoic acid (CID 107215221) is 5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-iodobenzoic acid.
What is the SMILES notation for 5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-iodobenzoic acid?
The canonical SMILES for 5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-iodobenzoic acid is O=C(O)c1cc(S(=O)(=O)N2CCC[C@@H]2CO)ccc1I.
What is the InChIKey of 5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-iodobenzoic acid?
The InChIKey is KKOYWNCQXIYYPZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14INO5S/c13-11-4-3-9(6-10(11)12(16)17)20(18,19)14-5-1-2-8(14)7-15/h3-4,6,8,15H,1-2,5,7H2,(H,16,17)/t8-/m1/s1.
What are the key properties of 5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-iodobenzoic acid?
5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-iodobenzoic acid has a molecular weight of 411.22 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-iodobenzoic acid is sourced from PubChem (CID 107215221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).