[(6R)-tridec-7-yn-6-yl] methanesulfonate

C14H26O3S — CID 13249582

IUPAC[(6R)-tridec-7-yn-6-yl] methanesulfonate
SMILESCCCCCC#C[C@@H](CCCCC)OS(C)(=O)=O
InChIInChI=1S/C14H26O3S/c1-4-6-8-9-11-13-14(12-10-7-5-2)17-18(3,15)16/h14H,4-10,12H2,1-3H3/t14-/m1/s1
InChIKeyODQTUCKNTBNPGZ-CQSZACIVSA-N
MW274.43 g/mol
LogP3.50
Rot. Bonds9

About [(6R)-tridec-7-yn-6-yl] methanesulfonate

[(6R)-tridec-7-yn-6-yl] methanesulfonate (PubChem CID 13249582) has the molecular formula C14H26O3S and a molecular weight of 274.43 g/mol. Its IUPAC name is [(6R)-tridec-7-yn-6-yl] methanesulfonate.

Molecular Properties

Compound Name[(6R)-tridec-7-yn-6-yl] methanesulfonate
PubChem CID13249582
Molecular FormulaC14H26O3S
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Name[(6R)-tridec-7-yn-6-yl] methanesulfonate
SMILESCCCCCC#C[C@@H](CCCCC)OS(C)(=O)=O
InChIInChI=1S/C14H26O3S/c1-4-6-8-9-11-13-14(12-10-7-5-2)17-18(3,15)16/h14H,4-10,12H2,1-3H3/t14-/m1/s1
InChIKeyODQTUCKNTBNPGZ-CQSZACIVSA-N
XLogP3.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.50
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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Frequently Asked Questions

What is the IUPAC name of [(6R)-tridec-7-yn-6-yl] methanesulfonate?
The IUPAC name of [(6R)-tridec-7-yn-6-yl] methanesulfonate (CID 13249582) is [(6R)-tridec-7-yn-6-yl] methanesulfonate.
What is the SMILES notation for [(6R)-tridec-7-yn-6-yl] methanesulfonate?
The canonical SMILES for [(6R)-tridec-7-yn-6-yl] methanesulfonate is CCCCCC#C[C@@H](CCCCC)OS(C)(=O)=O.
What is the InChIKey of [(6R)-tridec-7-yn-6-yl] methanesulfonate?
The InChIKey is ODQTUCKNTBNPGZ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H26O3S/c1-4-6-8-9-11-13-14(12-10-7-5-2)17-18(3,15)16/h14H,4-10,12H2,1-3H3/t14-/m1/s1.
What are the key properties of [(6R)-tridec-7-yn-6-yl] methanesulfonate?
[(6R)-tridec-7-yn-6-yl] methanesulfonate has a molecular weight of 274.43 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-tridec-7-yn-6-yl] methanesulfonate is sourced from PubChem (CID 13249582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).