6-methylheptan-2-yl methanesulfonate

C9H20O3S — CID 14227177

IUPAC6-methylheptan-2-yl methanesulfonate
SMILESCC(C)CCCC(C)OS(C)(=O)=O
InChIInChI=1S/C9H20O3S/c1-8(2)6-5-7-9(3)12-13(4,10)11/h8-9H,5-7H2,1-4H3
InChIKeyNJUASVPCJFJZRZ-UHFFFAOYSA-N
MW208.32 g/mol
LogP2.18
Rot. Bonds6

About 6-methylheptan-2-yl methanesulfonate

6-methylheptan-2-yl methanesulfonate (PubChem CID 14227177) has the molecular formula C9H20O3S and a molecular weight of 208.32 g/mol. Its IUPAC name is 6-methylheptan-2-yl methanesulfonate.

Molecular Properties

Compound Name6-methylheptan-2-yl methanesulfonate
PubChem CID14227177
Molecular FormulaC9H20O3S
Molecular Weight208.32 g/mol
Exact Mass208.11
IUPAC Name6-methylheptan-2-yl methanesulfonate
SMILESCC(C)CCCC(C)OS(C)(=O)=O
InChIInChI=1S/C9H20O3S/c1-8(2)6-5-7-9(3)12-13(4,10)11/h8-9H,5-7H2,1-4H3
InChIKeyNJUASVPCJFJZRZ-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methylheptan-2-yl methanesulfonate?
The IUPAC name of 6-methylheptan-2-yl methanesulfonate (CID 14227177) is 6-methylheptan-2-yl methanesulfonate.
What is the SMILES notation for 6-methylheptan-2-yl methanesulfonate?
The canonical SMILES for 6-methylheptan-2-yl methanesulfonate is CC(C)CCCC(C)OS(C)(=O)=O.
What is the InChIKey of 6-methylheptan-2-yl methanesulfonate?
The InChIKey is NJUASVPCJFJZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3S/c1-8(2)6-5-7-9(3)12-13(4,10)11/h8-9H,5-7H2,1-4H3.
What are the key properties of 6-methylheptan-2-yl methanesulfonate?
6-methylheptan-2-yl methanesulfonate has a molecular weight of 208.32 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptan-2-yl methanesulfonate is sourced from PubChem (CID 14227177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).