Octyl methanesulfonate

C9H20O3S — CID 11790439

IUPACoctyl methanesulfonate
SMILESCCCCCCCCOS(=O)(=O)C
InChIInChI=1S/C9H20O3S/c1-3-4-5-6-7-8-9-12-13(2,10)11/h3-9H2,1-2H3
InChIKeyGRJPLADOIKKOGS-UHFFFAOYSA-N
MW208.32 g/mol
LogP3.10
Rot. Bonds8

About Octyl methanesulfonate

Octyl methanesulfonate (PubChem CID 11790439) has the molecular formula C9H20O3S and a molecular weight of 208.32 g/mol. Its IUPAC name is octyl methanesulfonate.

Molecular Properties

Compound NameOctyl methanesulfonate
PubChem CID11790439
Molecular FormulaC9H20O3S
Molecular Weight208.32 g/mol
Exact Mass208.11
IUPAC Nameoctyl methanesulfonate
SMILESCCCCCCCCOS(=O)(=O)C
InChIInChI=1S/C9H20O3S/c1-3-4-5-6-7-8-9-12-13(2,10)11/h3-9H2,1-2H3
InChIKeyGRJPLADOIKKOGS-UHFFFAOYSA-N
XLogP3.10
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity191

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 53.10
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

Dodecyl methanesulfonate
CID 247385
1-Tetradecanol, methanesulfonate
CID 138691
Hexadecyl methanesulfonate
CID 519810
1,9-Nonanediol, dimethanesulfonate
CID 20244
1,8-Octanediol, dimethanesulfonate
CID 98902
Nonyl methanesulfonate
CID 15669353
Octadecyl methanesulfonate
CID 141620
1,6-Hexanediol, dimethanesulfonate
CID 145735
Octamethylene bis(methanethiosulfonate)
CID 133579
Octyl triflate
CID 10869071
Trifluoromethanesulfonic acid dodecyl ester
CID 11056250
Hexyl methanesulfonate
CID 12517373

Frequently Asked Questions

What is the IUPAC name of Octyl methanesulfonate?
The IUPAC name of Octyl methanesulfonate (CID 11790439) is octyl methanesulfonate.
What is the SMILES notation for Octyl methanesulfonate?
The canonical SMILES for Octyl methanesulfonate is CCCCCCCCOS(=O)(=O)C.
What is the InChIKey of Octyl methanesulfonate?
The InChIKey is GRJPLADOIKKOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3S/c1-3-4-5-6-7-8-9-12-13(2,10)11/h3-9H2,1-2H3.
What are the key properties of Octyl methanesulfonate?
Octyl methanesulfonate has a molecular weight of 208.32 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Octyl methanesulfonate is sourced from PubChem (CID 11790439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).