methyl 3-methylhex-5-ene-1-sulfonate

C8H16O3S — CID 88598313

IUPACmethyl 3-methylhex-5-ene-1-sulfonate
SMILESC=CCC(C)CCS(=O)(=O)OC
InChIInChI=1S/C8H16O3S/c1-4-5-8(2)6-7-12(9,10)11-3/h4,8H,1,5-7H2,2-3H3
InChIKeyMSLQAMUZKWKSIJ-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.56
Rot. Bonds6

About methyl 3-methylhex-5-ene-1-sulfonate

methyl 3-methylhex-5-ene-1-sulfonate (PubChem CID 88598313) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is methyl 3-methylhex-5-ene-1-sulfonate.

Molecular Properties

Compound Namemethyl 3-methylhex-5-ene-1-sulfonate
PubChem CID88598313
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Namemethyl 3-methylhex-5-ene-1-sulfonate
SMILESC=CCC(C)CCS(=O)(=O)OC
InChIInChI=1S/C8H16O3S/c1-4-5-8(2)6-7-12(9,10)11-3/h4,8H,1,5-7H2,2-3H3
InChIKeyMSLQAMUZKWKSIJ-UHFFFAOYSA-N
XLogP1.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methylhex-5-ene-1-sulfonate?
The IUPAC name of methyl 3-methylhex-5-ene-1-sulfonate (CID 88598313) is methyl 3-methylhex-5-ene-1-sulfonate.
What is the SMILES notation for methyl 3-methylhex-5-ene-1-sulfonate?
The canonical SMILES for methyl 3-methylhex-5-ene-1-sulfonate is C=CCC(C)CCS(=O)(=O)OC.
What is the InChIKey of methyl 3-methylhex-5-ene-1-sulfonate?
The InChIKey is MSLQAMUZKWKSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-4-5-8(2)6-7-12(9,10)11-3/h4,8H,1,5-7H2,2-3H3.
What are the key properties of methyl 3-methylhex-5-ene-1-sulfonate?
methyl 3-methylhex-5-ene-1-sulfonate has a molecular weight of 192.28 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylhex-5-ene-1-sulfonate is sourced from PubChem (CID 88598313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).