5,5-dimethylhex-3-ynyl methanesulfonate

C9H16O3S — CID 10058748

IUPAC5,5-dimethylhex-3-ynyl methanesulfonate
SMILESCC(C)(C)C#CCCOS(C)(=O)=O
InChIInChI=1S/C9H16O3S/c1-9(2,3)7-5-6-8-12-13(4,10)11/h6,8H2,1-4H3
InChIKeyHPXQKAZGAHJWDB-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.40
Rot. Bonds3

About 5,5-dimethylhex-3-ynyl methanesulfonate

5,5-dimethylhex-3-ynyl methanesulfonate (PubChem CID 10058748) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 5,5-dimethylhex-3-ynyl methanesulfonate.

Molecular Properties

Compound Name5,5-dimethylhex-3-ynyl methanesulfonate
PubChem CID10058748
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name5,5-dimethylhex-3-ynyl methanesulfonate
SMILESCC(C)(C)C#CCCOS(C)(=O)=O
InChIInChI=1S/C9H16O3S/c1-9(2,3)7-5-6-8-12-13(4,10)11/h6,8H2,1-4H3
InChIKeyHPXQKAZGAHJWDB-UHFFFAOYSA-N
XLogP1.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.40
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-methylsulfonyloxybut-1-ynyl formate
CID 89412342
2-[(2-methylpropan-2-yl)oxy]ethyl methanesulfonate
CID 18464924
5-(1-ethoxyethoxy)pent-3-ynyl methanesulfonate
CID 146018824
5-[tert-butyl(dimethyl)silyl]oxypent-2-ynyl methanesulfonate
CID 57027171
chromium;4-methylsulfonyloxybutyl methanesulfonate
CID 174784786
4-methylsulfonyloxybut-2-ynyl methanesulfonate
CID 18019
dec-9-ynyl methanesulfonate
CID 121216247
2-[tert-butyl(dimethyl)silyl]oxyethyl methanesulfonate
CID 22995048
(1,1-dideuterio-3,3-dimethylbutyl) methanesulfonate
CID 10655037
2-(3-methyldiazirin-3-yl)ethyl methanesulfonate
CID 11148054
2-[methyl(propan-2-yl)phosphanyl]ethyl methanesulfonate
CID 134897434
ethanamine;propyl methanesulfonate
CID 91463182

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylhex-3-ynyl methanesulfonate?
The IUPAC name of 5,5-dimethylhex-3-ynyl methanesulfonate (CID 10058748) is 5,5-dimethylhex-3-ynyl methanesulfonate.
What is the SMILES notation for 5,5-dimethylhex-3-ynyl methanesulfonate?
The canonical SMILES for 5,5-dimethylhex-3-ynyl methanesulfonate is CC(C)(C)C#CCCOS(C)(=O)=O.
What is the InChIKey of 5,5-dimethylhex-3-ynyl methanesulfonate?
The InChIKey is HPXQKAZGAHJWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-9(2,3)7-5-6-8-12-13(4,10)11/h6,8H2,1-4H3.
What are the key properties of 5,5-dimethylhex-3-ynyl methanesulfonate?
5,5-dimethylhex-3-ynyl methanesulfonate has a molecular weight of 204.29 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylhex-3-ynyl methanesulfonate is sourced from PubChem (CID 10058748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).