acetic acid;2-(methylsulfonylmethyl)pyridine

C9H13NO4S — CID 174445775

IUPACacetic acid;2-(methylsulfonylmethyl)pyridine
SMILESCC(=O)O.CS(=O)(=O)Cc1ccccn1
InChIInChI=1S/C7H9NO2S.C2H4O2/c1-11(9,10)6-7-4-2-3-5-8-7;1-2(3)4/h2-5H,6H2,1H3;1H3,(H,3,4)
InChIKeyHUQKRWSQPQEBDO-UHFFFAOYSA-N
MW231.27 g/mol
LogP0.72
Rot. Bonds2

About acetic acid;2-(methylsulfonylmethyl)pyridine

acetic acid;2-(methylsulfonylmethyl)pyridine (PubChem CID 174445775) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is acetic acid;2-(methylsulfonylmethyl)pyridine.

Molecular Properties

Compound Nameacetic acid;2-(methylsulfonylmethyl)pyridine
PubChem CID174445775
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Nameacetic acid;2-(methylsulfonylmethyl)pyridine
SMILESCC(=O)O.CS(=O)(=O)Cc1ccccn1
InChIInChI=1S/C7H9NO2S.C2H4O2/c1-11(9,10)6-7-4-2-3-5-8-7;1-2(3)4/h2-5H,6H2,1H3;1H3,(H,3,4)
InChIKeyHUQKRWSQPQEBDO-UHFFFAOYSA-N
XLogP0.72
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

acetic acid;2-ethylpyridine
CID 70072313
acetic acid;2-(chloromethyl)pyridine
CID 174751578
acetic acid;pyridin-2-ylmethanethiol
CID 20560339
acetic acid;2-propylpyridine;hydrobromide
CID 70094168
2-ethylpyridine;methanesulfonic acid
CID 86038816
pyridin-2-ylmethanesulfonyl chloride
CID 3707521
ethane;2-ethylpyridine;propan-2-one
CID 91062133
acetic acid;2-[bis(pyridin-2-ylmethyl)amino]acetic acid
CID 162118901
2-methoxy-2-phenyl-N-(pyridin-2-ylmethylsulfonyl)acetamide
CID 167984020
N-(benzenesulfonyl)-N-(pyridin-2-ylmethyl)acetamide
CID 168810754
3-(methylsulfonylmethyl)pyridine-2-carboxylic acid
CID 153267401
CID 131857449
CID 131857449

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(methylsulfonylmethyl)pyridine?
The IUPAC name of acetic acid;2-(methylsulfonylmethyl)pyridine (CID 174445775) is acetic acid;2-(methylsulfonylmethyl)pyridine.
What is the SMILES notation for acetic acid;2-(methylsulfonylmethyl)pyridine?
The canonical SMILES for acetic acid;2-(methylsulfonylmethyl)pyridine is CC(=O)O.CS(=O)(=O)Cc1ccccn1.
What is the InChIKey of acetic acid;2-(methylsulfonylmethyl)pyridine?
The InChIKey is HUQKRWSQPQEBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S.C2H4O2/c1-11(9,10)6-7-4-2-3-5-8-7;1-2(3)4/h2-5H,6H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-(methylsulfonylmethyl)pyridine?
acetic acid;2-(methylsulfonylmethyl)pyridine has a molecular weight of 231.27 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(methylsulfonylmethyl)pyridine is sourced from PubChem (CID 174445775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).