Butanoic acid, 2-(hexadecylsulfonyl)-3-methyl-
Basic information
- CAS
125252-53-1- Standard SMILES
CCCCCCCCCCCCCCCCS(=O)(=O)C(C(=O)O)C(C)C- InChIKey
DAMJMHIAJAAGHF-UHFFFAOYSA-N- Molecular formula
- C21H42O4S
- Average molar mass
- 390.6 g/mol
- Monoisotopic mass
- 390.28038099
Names & identifiers
- Preferred name
- Butanoic acid, 2-(hexadecylsulfonyl)-3-methyl-
- IUPAC
- 2-hexadecylsulfonyl-3-methylbutanoic acid
Names & synonyms
2-(Hexadecylsulfonyl)-3-methylbutanoic acidButanoic acid, 2-(hexadecylsulfonyl)-3-methyl-DTXSID70888913RefChem:122083DTXCID001028184125252-53-1SCHEMBL89149522-(HEXADECANE-1-SULFONYL)-3-METHYLBUTANOIC ACIDDAMJMHIAJAAGHF-UHFFFAOYSA-N
Database identifiers
- CAS
125252-53-1- PubChem CID
- 86212
- DTXSID
DTXSID70888913- Nikkaji
- J1.563.142B
Properties
Computed structural properties
- XLogP
- 8.3
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 18
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 437
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationButanoic acid, 2-(hexadecylsulfonyl)-3-methyl-: ACTIVE
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Related reactions
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Compound notes
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