6-methylheptyl methanesulfonate

C9H20O3S — CID 59379076

IUPAC6-methylheptyl methanesulfonate
SMILESCC(C)CCCCCOS(C)(=O)=O
InChIInChI=1S/C9H20O3S/c1-9(2)7-5-4-6-8-12-13(3,10)11/h9H,4-8H2,1-3H3
InChIKeyVHCYXMOAIRRIMZ-UHFFFAOYSA-N
MW208.32 g/mol
LogP2.18
Rot. Bonds7

About 6-methylheptyl methanesulfonate

6-methylheptyl methanesulfonate (PubChem CID 59379076) has the molecular formula C9H20O3S and a molecular weight of 208.32 g/mol. Its IUPAC name is 6-methylheptyl methanesulfonate.

Molecular Properties

Compound Name6-methylheptyl methanesulfonate
PubChem CID59379076
Molecular FormulaC9H20O3S
Molecular Weight208.32 g/mol
Exact Mass208.11
IUPAC Name6-methylheptyl methanesulfonate
SMILESCC(C)CCCCCOS(C)(=O)=O
InChIInChI=1S/C9H20O3S/c1-9(2)7-5-4-6-8-12-13(3,10)11/h9H,4-8H2,1-3H3
InChIKeyVHCYXMOAIRRIMZ-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

10-methylundecyl sulfamate
CID 175528818
[(7R)-7-methyloctadecyl] methanesulfonate
CID 129382798
6-methylheptyl 6-methylheptane-1-sulfonate
CID 87243224
6-methylheptyl hydrogen sulfate;hydrate
CID 175139560
3,7-dimethyloctyl methanesulfonate
CID 77230634
chromium;4-methylsulfonyloxybutyl methanesulfonate
CID 174784786
azane;6-methylheptyl hydrogen sulfate;hydrate
CID 175169706
9-(methylamino)nonyl methanesulfonate
CID 122424861
5-hydroxypentyl methanesulfonate
CID 19894604
[(4S)-4-methylhexyl] methanesulfonate
CID 57146796
iodo 6,10,14-trimethylpentadecyl sulfate
CID 118398305
8-ethoxyoctyl methanesulfonate
CID 139711328

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl methanesulfonate?
The IUPAC name of 6-methylheptyl methanesulfonate (CID 59379076) is 6-methylheptyl methanesulfonate.
What is the SMILES notation for 6-methylheptyl methanesulfonate?
The canonical SMILES for 6-methylheptyl methanesulfonate is CC(C)CCCCCOS(C)(=O)=O.
What is the InChIKey of 6-methylheptyl methanesulfonate?
The InChIKey is VHCYXMOAIRRIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3S/c1-9(2)7-5-4-6-8-12-13(3,10)11/h9H,4-8H2,1-3H3.
What are the key properties of 6-methylheptyl methanesulfonate?
6-methylheptyl methanesulfonate has a molecular weight of 208.32 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl methanesulfonate is sourced from PubChem (CID 59379076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).