2-iodo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid

C13H16INO5S — CID 103962554

IUPAC2-iodo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
SMILESCOCC1CCN(S(=O)(=O)c2ccc(I)c(C(=O)O)c2)C1
InChIInChI=1S/C13H16INO5S/c1-20-8-9-4-5-15(7-9)21(18,19)10-2-3-12(14)11(6-10)13(16)17/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyGOBMDHSMDAYGLK-UHFFFAOYSA-N
MW425.24 g/mol
LogP1.65
Rot. Bonds5

About 2-iodo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid

2-iodo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid (PubChem CID 103962554) has the molecular formula C13H16INO5S and a molecular weight of 425.24 g/mol. Its IUPAC name is 2-iodo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-iodo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
PubChem CID103962554
Molecular FormulaC13H16INO5S
Molecular Weight425.24 g/mol
Exact Mass424.98
IUPAC Name2-iodo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
SMILESCOCC1CCN(S(=O)(=O)c2ccc(I)c(C(=O)O)c2)C1
InChIInChI=1S/C13H16INO5S/c1-20-8-9-4-5-15(7-9)21(18,19)10-2-3-12(14)11(6-10)13(16)17/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyGOBMDHSMDAYGLK-UHFFFAOYSA-N
XLogP1.65
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.24
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-iodobenzoic acid
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2-chloro-4-[4-(methoxymethyl)azepan-1-yl]sulfonylbenzoic acid
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2-methoxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline
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2-ethyl-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
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4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-nitroaniline
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Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-iodo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid (CID 103962554) is 2-iodo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-iodo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-iodo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid is COCC1CCN(S(=O)(=O)c2ccc(I)c(C(=O)O)c2)C1.
What is the InChIKey of 2-iodo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
The InChIKey is GOBMDHSMDAYGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO5S/c1-20-8-9-4-5-15(7-9)21(18,19)10-2-3-12(14)11(6-10)13(16)17/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 2-iodo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
2-iodo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid has a molecular weight of 425.24 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 103962554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).