2-(3-methoxypropylsulfonyl)pentanoic acid

C9H18O5S — CID 83038871

IUPAC2-(3-methoxypropylsulfonyl)pentanoic acid
SMILESCCCC(C(=O)O)S(=O)(=O)CCCOC
InChIInChI=1S/C9H18O5S/c1-3-5-8(9(10)11)15(12,13)7-4-6-14-2/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyJOORCJLDLLPKII-UHFFFAOYSA-N
MW238.30 g/mol
LogP0.69
Rot. Bonds8

About 2-(3-methoxypropylsulfonyl)pentanoic acid

2-(3-methoxypropylsulfonyl)pentanoic acid (PubChem CID 83038871) has the molecular formula C9H18O5S and a molecular weight of 238.30 g/mol. Its IUPAC name is 2-(3-methoxypropylsulfonyl)pentanoic acid.

Molecular Properties

Compound Name2-(3-methoxypropylsulfonyl)pentanoic acid
PubChem CID83038871
Molecular FormulaC9H18O5S
Molecular Weight238.30 g/mol
Exact Mass238.09
IUPAC Name2-(3-methoxypropylsulfonyl)pentanoic acid
SMILESCCCC(C(=O)O)S(=O)(=O)CCCOC
InChIInChI=1S/C9H18O5S/c1-3-5-8(9(10)11)15(12,13)7-4-6-14-2/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyJOORCJLDLLPKII-UHFFFAOYSA-N
XLogP0.69
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethylsulfonyl)butanoic acid
CID 43808940
2-(3-methoxypropylsulfonyl)-3-phenylpropanoic acid
CID 54935646
3-amino-2-(2-methoxyethylsulfonyl)propanoic acid
CID 64695883
3-amino-2-pentylsulfonylpropanoic acid
CID 107767249
3-(3-methoxypropylsulfonyl)-N-propylbutan-2-amine
CID 64674074
5-methoxy-2-(pentan-2-ylamino)pentanoic acid
CID 107886535
(2S)-5-amino-2-(3-methoxypropylsulfonylamino)-5-oxopentanoic acid
CID 55172494
2-(3,3-dimethylbutylsulfonylamino)-5-methoxypentanoic acid
CID 104936567
(2R)-2-(3-methoxypropylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 104906657
N-ethyl-1-(3-methoxypropylsulfonyl)pentan-2-amine
CID 64675460
2-methoxy-3-(3-methoxypropylsulfonylamino)propanoic acid
CID 104936720
2-ethyl-2-(3-methoxypropylsulfonylamino)butanoic acid
CID 79806636

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylsulfonyl)pentanoic acid?
The IUPAC name of 2-(3-methoxypropylsulfonyl)pentanoic acid (CID 83038871) is 2-(3-methoxypropylsulfonyl)pentanoic acid.
What is the SMILES notation for 2-(3-methoxypropylsulfonyl)pentanoic acid?
The canonical SMILES for 2-(3-methoxypropylsulfonyl)pentanoic acid is CCCC(C(=O)O)S(=O)(=O)CCCOC.
What is the InChIKey of 2-(3-methoxypropylsulfonyl)pentanoic acid?
The InChIKey is JOORCJLDLLPKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5S/c1-3-5-8(9(10)11)15(12,13)7-4-6-14-2/h8H,3-7H2,1-2H3,(H,10,11).
What are the key properties of 2-(3-methoxypropylsulfonyl)pentanoic acid?
2-(3-methoxypropylsulfonyl)pentanoic acid has a molecular weight of 238.30 g/mol, XLogP of 0.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylsulfonyl)pentanoic acid is sourced from PubChem (CID 83038871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).