5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid

C13H17NO6S — CID 107215310

IUPAC5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2CO)cc1C(=O)O
InChIInChI=1S/C13H17NO6S/c1-20-12-5-4-10(7-11(12)13(16)17)21(18,19)14-6-2-3-9(14)8-15/h4-5,7,9,15H,2-3,6,8H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyWUBULRXUGUEEJE-VIFPVBQESA-N
MW315.35 g/mol
LogP0.54
Rot. Bonds5

About 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid

5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid (PubChem CID 107215310) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid
PubChem CID107215310
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2CO)cc1C(=O)O
InChIInChI=1S/C13H17NO6S/c1-20-12-5-4-10(7-11(12)13(16)17)21(18,19)14-6-2-3-9(14)8-15/h4-5,7,9,15H,2-3,6,8H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyWUBULRXUGUEEJE-VIFPVBQESA-N
XLogP0.54
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 61408927
5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-iodobenzoic acid
CID 107215221
[1-(4-methoxy-3-methylphenyl)sulfonylazepan-2-yl]methanol
CID 116636629
[1-(3-fluoro-4-methoxyphenyl)sulfonylazepan-2-yl]methanol
CID 116636614
2-chloro-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215234
[(2S)-1-(5-amino-2-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212367
5-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 107216444
[(2R)-1-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 79027858
[1-(4-bromo-3-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409204
2-(benzenesulfonylmethyl)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine
CID 90585734
[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol;ethane
CID 143517096
[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 3294316

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid?
The IUPAC name of 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid (CID 107215310) is 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid.
What is the SMILES notation for 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid?
The canonical SMILES for 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid is COc1ccc(S(=O)(=O)N2CCC[C@H]2CO)cc1C(=O)O.
What is the InChIKey of 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid?
The InChIKey is WUBULRXUGUEEJE-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17NO6S/c1-20-12-5-4-10(7-11(12)13(16)17)21(18,19)14-6-2-3-9(14)8-15/h4-5,7,9,15H,2-3,6,8H2,1H3,(H,16,17)/t9-/m0/s1.
What are the key properties of 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid?
5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid is sourced from PubChem (CID 107215310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).