2-dodecylsulfinylethyl methanesulfonate

C15H32O4S2 — CID 121405291

IUPAC2-dodecylsulfinylethyl methanesulfonate
SMILESCCCCCCCCCCCCS(=O)CCOS(C)(=O)=O
InChIInChI=1S/C15H32O4S2/c1-3-4-5-6-7-8-9-10-11-12-14-20(16)15-13-19-21(2,17)18/h3-15H2,1-2H3
InChIKeyPCLZGIQKFOKWOW-UHFFFAOYSA-N
MW340.55 g/mol
LogP3.63
Rot. Bonds15

About 2-dodecylsulfinylethyl methanesulfonate

2-dodecylsulfinylethyl methanesulfonate (PubChem CID 121405291) has the molecular formula C15H32O4S2 and a molecular weight of 340.55 g/mol. Its IUPAC name is 2-dodecylsulfinylethyl methanesulfonate.

Molecular Properties

Compound Name2-dodecylsulfinylethyl methanesulfonate
PubChem CID121405291
Molecular FormulaC15H32O4S2
Molecular Weight340.55 g/mol
Exact Mass340.17
IUPAC Name2-dodecylsulfinylethyl methanesulfonate
SMILESCCCCCCCCCCCCS(=O)CCOS(C)(=O)=O
InChIInChI=1S/C15H32O4S2/c1-3-4-5-6-7-8-9-10-11-12-14-20(16)15-13-19-21(2,17)18/h3-15H2,1-2H3
InChIKeyPCLZGIQKFOKWOW-UHFFFAOYSA-N
XLogP3.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.55
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

sodium 2-icosylsulfinylethyl sulfate
CID 23702066
1-heptadecylsulfinylheptadecane
CID 54059826
methane;pentyl methanesulfonate
CID 158804088
azane;N,N-dimethylmethanamine;octadecyl methanesulfonate
CID 174627286
2-(2-hexadecoxyethoxy)ethyl methanesulfonate
CID 174987628
1-[2-(2-dodecoxyethylsulfinyl)ethoxy]dodecane
CID 14172770
1-ethylsulfinyloctane
CID 54141160
1-ethylsulfinylhexane
CID 18965294
2-[didodecyl(2-methylsulfonyloxyethyl)silyl]ethyl methanesulfonate
CID 162475704
3-heptylhexadecyl methanesulfonate
CID 20578420
icos-11-enyl methanesulfonate
CID 123465441
[(Z)-icos-11-enyl] methanesulfonate
CID 86699632

Frequently Asked Questions

What is the IUPAC name of 2-dodecylsulfinylethyl methanesulfonate?
The IUPAC name of 2-dodecylsulfinylethyl methanesulfonate (CID 121405291) is 2-dodecylsulfinylethyl methanesulfonate.
What is the SMILES notation for 2-dodecylsulfinylethyl methanesulfonate?
The canonical SMILES for 2-dodecylsulfinylethyl methanesulfonate is CCCCCCCCCCCCS(=O)CCOS(C)(=O)=O.
What is the InChIKey of 2-dodecylsulfinylethyl methanesulfonate?
The InChIKey is PCLZGIQKFOKWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O4S2/c1-3-4-5-6-7-8-9-10-11-12-14-20(16)15-13-19-21(2,17)18/h3-15H2,1-2H3.
What are the key properties of 2-dodecylsulfinylethyl methanesulfonate?
2-dodecylsulfinylethyl methanesulfonate has a molecular weight of 340.55 g/mol, XLogP of 3.63, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylsulfinylethyl methanesulfonate is sourced from PubChem (CID 121405291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).