5-(methylsulfonimidoyl)pentanoic acid

C6H13NO3S — CID 175002689

IUPAC5-(methylsulfonimidoyl)pentanoic acid
SMILES[H]N=[S@@](C)(=O)CCCCC(=O)O
InChIInChI=1S/C6H13NO3S/c1-11(7,10)5-3-2-4-6(8)9/h7H,2-5H2,1H3,(H,8,9)/t11-/m0/s1
InChIKeyJVYQEFCUYLYPDC-NSHDSACASA-N
MW179.24 g/mol
LogP0.92
Rot. Bonds5

About 5-(methylsulfonimidoyl)pentanoic acid

5-(methylsulfonimidoyl)pentanoic acid (PubChem CID 175002689) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is 5-(methylsulfonimidoyl)pentanoic acid.

Molecular Properties

Compound Name5-(methylsulfonimidoyl)pentanoic acid
PubChem CID175002689
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Name5-(methylsulfonimidoyl)pentanoic acid
SMILES[H]N=[S@@](C)(=O)CCCCC(=O)O
InChIInChI=1S/C6H13NO3S/c1-11(7,10)5-3-2-4-6(8)9/h7H,2-5H2,1H3,(H,8,9)/t11-/m0/s1
InChIKeyJVYQEFCUYLYPDC-NSHDSACASA-N
XLogP0.92
TPSA78.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-carboxyethylsulfonyl)pentanoic acid
CID 117098076
5-nonylsulfonylpentanoic acid
CID 82182716
6-octylsulfonylhexanoic acid
CID 101384245
methanol;tridecanedioic acid
CID 175511493
hexanedioic acid;propan-2-one
CID 158520683
5-(2-carboxypropan-2-ylsulfonyl)pentanoic acid
CID 82182721
5-(1-carboxyethylsulfonyl)pentanoic acid
CID 82182686
5-(fluoromethylsulfonyl)pentanoic acid
CID 84720987
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511

Frequently Asked Questions

What is the IUPAC name of 5-(methylsulfonimidoyl)pentanoic acid?
The IUPAC name of 5-(methylsulfonimidoyl)pentanoic acid (CID 175002689) is 5-(methylsulfonimidoyl)pentanoic acid.
What is the SMILES notation for 5-(methylsulfonimidoyl)pentanoic acid?
The canonical SMILES for 5-(methylsulfonimidoyl)pentanoic acid is [H]N=[S@@](C)(=O)CCCCC(=O)O.
What is the InChIKey of 5-(methylsulfonimidoyl)pentanoic acid?
The InChIKey is JVYQEFCUYLYPDC-NSHDSACASA-N. The full InChI is InChI=1S/C6H13NO3S/c1-11(7,10)5-3-2-4-6(8)9/h7H,2-5H2,1H3,(H,8,9)/t11-/m0/s1.
What are the key properties of 5-(methylsulfonimidoyl)pentanoic acid?
5-(methylsulfonimidoyl)pentanoic acid has a molecular weight of 179.24 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylsulfonimidoyl)pentanoic acid is sourced from PubChem (CID 175002689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).