2-(pyridin-4-ylmethylsulfonyl)butanoic acid

C10H13NO4S — CID 105354445

IUPAC2-(pyridin-4-ylmethylsulfonyl)butanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)Cc1ccncc1
InChIInChI=1S/C10H13NO4S/c1-2-9(10(12)13)16(14,15)7-8-3-5-11-6-4-8/h3-6,9H,2,7H2,1H3,(H,12,13)
InChIKeyMFCFHVCMTRETBM-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.86
Rot. Bonds5

About 2-(pyridin-4-ylmethylsulfonyl)butanoic acid

2-(pyridin-4-ylmethylsulfonyl)butanoic acid (PubChem CID 105354445) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethylsulfonyl)butanoic acid.

Molecular Properties

Compound Name2-(pyridin-4-ylmethylsulfonyl)butanoic acid
PubChem CID105354445
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name2-(pyridin-4-ylmethylsulfonyl)butanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)Cc1ccncc1
InChIInChI=1S/C10H13NO4S/c1-2-9(10(12)13)16(14,15)7-8-3-5-11-6-4-8/h3-6,9H,2,7H2,1H3,(H,12,13)
InChIKeyMFCFHVCMTRETBM-UHFFFAOYSA-N
XLogP0.86
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethylsulfonyl)butanoic acid?
The IUPAC name of 2-(pyridin-4-ylmethylsulfonyl)butanoic acid (CID 105354445) is 2-(pyridin-4-ylmethylsulfonyl)butanoic acid.
What is the SMILES notation for 2-(pyridin-4-ylmethylsulfonyl)butanoic acid?
The canonical SMILES for 2-(pyridin-4-ylmethylsulfonyl)butanoic acid is CCC(C(=O)O)S(=O)(=O)Cc1ccncc1.
What is the InChIKey of 2-(pyridin-4-ylmethylsulfonyl)butanoic acid?
The InChIKey is MFCFHVCMTRETBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-2-9(10(12)13)16(14,15)7-8-3-5-11-6-4-8/h3-6,9H,2,7H2,1H3,(H,12,13).
What are the key properties of 2-(pyridin-4-ylmethylsulfonyl)butanoic acid?
2-(pyridin-4-ylmethylsulfonyl)butanoic acid has a molecular weight of 243.28 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethylsulfonyl)butanoic acid is sourced from PubChem (CID 105354445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).