16-Methanethiosulfonyl Hexadecanoic Acid
Basic information
- CAS
887406-81-7- Standard SMILES
CS(=O)(=O)SCCCCCCCCCCCCCCCC(=O)O- InChIKey
REUUDPJEVIDJDM-UHFFFAOYSA-N- Molecular formula
- C17H34O4S2
- Average molar mass
- 366.6 g/mol
- Monoisotopic mass
- 366.18985191
Names & identifiers
- Preferred name
- 16-Methanethiosulfonyl Hexadecanoic Acid
- IUPAC
- 16-methylsulfonylsulfanylhexadecanoic acid
- English name
- 16-Methanethiosulfonyl hexadecanoic acid
- Molecular formula
- C17H34O4S2
- Molecular weight
- 366.58
Names & synonyms
16-Methanethiosulfonyl Hexadecanoic Acid887406-81-716-methylsulfonylsulfanylhexadecanoic AcidDTXSID90404452C17H34O4S2MFCD07369482AKOS03024036816-[(Methanesulfonyl)sulfanyl]hexadecanoic acidMTS-16-HDAHexadecanoic acid, 16-[(methylsulfonyl)thio]-
Database identifiers
- CAS
887406-81-7- PubChem CID
- 4577142
- DTXSID
DTXSID90404452
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 17
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 375
Physicochemical properties
- Melting point
- 99 · 99-101°C (dec.)
- Boiling point
- 540.3 · 540.3±23.0 °C(Predicted)
- Density
- 1.082 · 1.082±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under Inert Atmosphere
- solubility
- Methanol
- pka
- 4.78 · 4.78±0.10(Predicted)
- form
- Solid
- color
- Off-White
- Stability
- Hygroscopic
Chemistry & industry
Applications
UsesA sulfhydryl cross-linking reagent.
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Related reactions
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Compound notes
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