[(7R)-7-methyloctadecyl] methanesulfonate

C20H42O3S — CID 129382798

IUPAC[(7R)-7-methyloctadecyl] methanesulfonate
SMILESCCCCCCCCCCC[C@@H](C)CCCCCCOS(C)(=O)=O
InChIInChI=1S/C20H42O3S/c1-4-5-6-7-8-9-10-11-14-17-20(2)18-15-12-13-16-19-23-24(3,21)22/h20H,4-19H2,1-3H3/t20-/m1/s1
InChIKeyUXDOQONWUGPXNT-HXUWFJFHSA-N
MW362.62 g/mol
LogP6.47
Rot. Bonds18

About [(7R)-7-methyloctadecyl] methanesulfonate

[(7R)-7-methyloctadecyl] methanesulfonate (PubChem CID 129382798) has the molecular formula C20H42O3S and a molecular weight of 362.62 g/mol. Its IUPAC name is [(7R)-7-methyloctadecyl] methanesulfonate.

Molecular Properties

Compound Name[(7R)-7-methyloctadecyl] methanesulfonate
PubChem CID129382798
Molecular FormulaC20H42O3S
Molecular Weight362.62 g/mol
Exact Mass362.29
IUPAC Name[(7R)-7-methyloctadecyl] methanesulfonate
SMILESCCCCCCCCCCC[C@@H](C)CCCCCCOS(C)(=O)=O
InChIInChI=1S/C20H42O3S/c1-4-5-6-7-8-9-10-11-14-17-20(2)18-15-12-13-16-19-23-24(3,21)22/h20H,4-19H2,1-3H3/t20-/m1/s1
InChIKeyUXDOQONWUGPXNT-HXUWFJFHSA-N
XLogP6.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.62
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

bis(7-methyldodecyl) sulfate
CID 140502369
methane;pentyl methanesulfonate
CID 158804088
6-methylheptyl methanesulfonate
CID 59379076
3-heptylhexadecyl methanesulfonate
CID 20578420
sodium 4-methyldodecyl sulfate
CID 58340697
[(4S)-4-methylhexyl] methanesulfonate
CID 57146796
azane;N,N-dimethylmethanamine;octadecyl methanesulfonate
CID 174627286
bis(2,9-dimethylpentadecyl) sulfate
CID 87858642
2-octyldodecyl methanesulfonate
CID 19905964
[2-(3-hexylnonanoyloxymethyl)-6-methylsulfonyloxyhexyl] 3-hexylundecanoate
CID 177093555
3-methyldecyl sulfate
CID 24796516
icos-11-enyl methanesulfonate
CID 123465441

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-methyloctadecyl] methanesulfonate?
The IUPAC name of [(7R)-7-methyloctadecyl] methanesulfonate (CID 129382798) is [(7R)-7-methyloctadecyl] methanesulfonate.
What is the SMILES notation for [(7R)-7-methyloctadecyl] methanesulfonate?
The canonical SMILES for [(7R)-7-methyloctadecyl] methanesulfonate is CCCCCCCCCCC[C@@H](C)CCCCCCOS(C)(=O)=O.
What is the InChIKey of [(7R)-7-methyloctadecyl] methanesulfonate?
The InChIKey is UXDOQONWUGPXNT-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H42O3S/c1-4-5-6-7-8-9-10-11-14-17-20(2)18-15-12-13-16-19-23-24(3,21)22/h20H,4-19H2,1-3H3/t20-/m1/s1.
What are the key properties of [(7R)-7-methyloctadecyl] methanesulfonate?
[(7R)-7-methyloctadecyl] methanesulfonate has a molecular weight of 362.62 g/mol, XLogP of 6.47, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-methyloctadecyl] methanesulfonate is sourced from PubChem (CID 129382798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).