[(3R)-5-methylhex-1-yn-3-yl] methanesulfonate

C8H14O3S — CID 25228781

IUPAC[(3R)-5-methylhex-1-yn-3-yl] methanesulfonate
SMILESC#C[C@@H](CC(C)C)OS(C)(=O)=O
InChIInChI=1S/C8H14O3S/c1-5-8(6-7(2)3)11-12(4,9)10/h1,7-8H,6H2,2-4H3/t8-/m0/s1
InChIKeyLJUIOOOVKXYFQQ-QMMMGPOBSA-N
MW190.26 g/mol
LogP1.01
Rot. Bonds4

About [(3R)-5-methylhex-1-yn-3-yl] methanesulfonate

[(3R)-5-methylhex-1-yn-3-yl] methanesulfonate (PubChem CID 25228781) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is [(3R)-5-methylhex-1-yn-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R)-5-methylhex-1-yn-3-yl] methanesulfonate
PubChem CID25228781
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name[(3R)-5-methylhex-1-yn-3-yl] methanesulfonate
SMILESC#C[C@@H](CC(C)C)OS(C)(=O)=O
InChIInChI=1S/C8H14O3S/c1-5-8(6-7(2)3)11-12(4,9)10/h1,7-8H,6H2,2-4H3/t8-/m0/s1
InChIKeyLJUIOOOVKXYFQQ-QMMMGPOBSA-N
XLogP1.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

but-3-yn-2-yl methanesulfonate
CID 5461178
[(2R)-but-3-yn-2-yl] methanesulfonate
CID 11105518
2-chlorosulfonyloxy-4-methylpentane
CID 119097605
bis(4-methylpentan-2-yl) methanedisulfonate
CID 89483101
3-methylpentan-2-yl methanesulfonate
CID 89448678
[(3R,6R)-2,7-dimethyl-6-methylsulfonyloxyoctan-3-yl] methanesulfonate
CID 134886096
lithium [(2S)-but-3-yn-2-yl] methanesulfonate
CID 177397190
1-fluoroethyl methanesulfonate
CID 21114842
4-methylpentan-2-yloxysulfonylmethanesulfonic acid
CID 174682911
methyl 3-methyl-1-silylbutane-1-sulfonate
CID 174876146
3-ethylpentan-2-yl methanesulfonate
CID 91373609
pentan-2-yl methanesulfonate
CID 12859934

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-methylhex-1-yn-3-yl] methanesulfonate?
The IUPAC name of [(3R)-5-methylhex-1-yn-3-yl] methanesulfonate (CID 25228781) is [(3R)-5-methylhex-1-yn-3-yl] methanesulfonate.
What is the SMILES notation for [(3R)-5-methylhex-1-yn-3-yl] methanesulfonate?
The canonical SMILES for [(3R)-5-methylhex-1-yn-3-yl] methanesulfonate is C#C[C@@H](CC(C)C)OS(C)(=O)=O.
What is the InChIKey of [(3R)-5-methylhex-1-yn-3-yl] methanesulfonate?
The InChIKey is LJUIOOOVKXYFQQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H14O3S/c1-5-8(6-7(2)3)11-12(4,9)10/h1,7-8H,6H2,2-4H3/t8-/m0/s1.
What are the key properties of [(3R)-5-methylhex-1-yn-3-yl] methanesulfonate?
[(3R)-5-methylhex-1-yn-3-yl] methanesulfonate has a molecular weight of 190.26 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-methylhex-1-yn-3-yl] methanesulfonate is sourced from PubChem (CID 25228781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).