sodium 5-methylsulfonylpentanoate

C6H11NaO4S — CID 162510818

IUPACsodium 5-methylsulfonylpentanoate
SMILESCS(=O)(=O)CCCCC(=O)[O-].[Na+]
InChIInChI=1S/C6H12O4S.Na/c1-11(9,10)5-3-2-4-6(7)8;/h2-5H2,1H3,(H,7,8);/q;+1/p-1
InChIKeyFBQPWGOYHZRHJS-UHFFFAOYSA-M
MW202.21 g/mol
LogP-4.04
Rot. Bonds5

About sodium 5-methylsulfonylpentanoate

sodium 5-methylsulfonylpentanoate (PubChem CID 162510818) has the molecular formula C6H11NaO4S and a molecular weight of 202.21 g/mol. Its IUPAC name is sodium 5-methylsulfonylpentanoate.

Molecular Properties

Compound Namesodium 5-methylsulfonylpentanoate
PubChem CID162510818
Molecular FormulaC6H11NaO4S
Molecular Weight202.21 g/mol
Exact Mass202.03
IUPAC Namesodium 5-methylsulfonylpentanoate
SMILESCS(=O)(=O)CCCCC(=O)[O-].[Na+]
InChIInChI=1S/C6H12O4S.Na/c1-11(9,10)5-3-2-4-6(7)8;/h2-5H2,1H3,(H,7,8);/q;+1/p-1
InChIKeyFBQPWGOYHZRHJS-UHFFFAOYSA-M
XLogP-4.04
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-4.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

lithium;hexanedioate;hydron
CID 87066964
disodium;undecanedioate
CID 15107599
lithium;sodium;bis(octadecanoate)
CID 159275770
magnesium hexanedioate
CID 24074
strontium hexanedioate
CID 134687758
tridecanedioate
CID 6994474
cadmium(2+);hexanedioate
CID 19376883
1-cyclopropyl-5-methylsulfonylpentan-1-one
CID 63351407
sodium pentadecanoate
CID 23663638
sodium heptadecanoate
CID 23663632
silver octanoate
CID 15250566
tetrasilver;tetrakis(decanoate)
CID 173175314

Frequently Asked Questions

What is the IUPAC name of sodium 5-methylsulfonylpentanoate?
The IUPAC name of sodium 5-methylsulfonylpentanoate (CID 162510818) is sodium 5-methylsulfonylpentanoate.
What is the SMILES notation for sodium 5-methylsulfonylpentanoate?
The canonical SMILES for sodium 5-methylsulfonylpentanoate is CS(=O)(=O)CCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 5-methylsulfonylpentanoate?
The InChIKey is FBQPWGOYHZRHJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O4S.Na/c1-11(9,10)5-3-2-4-6(7)8;/h2-5H2,1H3,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 5-methylsulfonylpentanoate?
sodium 5-methylsulfonylpentanoate has a molecular weight of 202.21 g/mol, XLogP of -4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-methylsulfonylpentanoate is sourced from PubChem (CID 162510818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).