6-methylsulfonyloxyhexa-2,4-diynyl methanesulfonate

C8H10O6S2 — CID 23117684

IUPAC6-methylsulfonyloxyhexa-2,4-diynyl methanesulfonate
SMILESCS(=O)(=O)OCC#CC#CCOS(C)(=O)=O
InChIInChI=1S/C8H10O6S2/c1-15(9,10)13-7-5-3-4-6-8-14-16(2,11)12/h7-8H2,1-2H3
InChIKeyDTZFLRQDPDHMMI-UHFFFAOYSA-N
MW266.30 g/mol
LogP-1.05
Rot. Bonds4

About 6-methylsulfonyloxyhexa-2,4-diynyl methanesulfonate

6-methylsulfonyloxyhexa-2,4-diynyl methanesulfonate (PubChem CID 23117684) has the molecular formula C8H10O6S2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 6-methylsulfonyloxyhexa-2,4-diynyl methanesulfonate.

Molecular Properties

Compound Name6-methylsulfonyloxyhexa-2,4-diynyl methanesulfonate
PubChem CID23117684
Molecular FormulaC8H10O6S2
Molecular Weight266.30 g/mol
Exact Mass265.99
IUPAC Name6-methylsulfonyloxyhexa-2,4-diynyl methanesulfonate
SMILESCS(=O)(=O)OCC#CC#CCOS(C)(=O)=O
InChIInChI=1S/C8H10O6S2/c1-15(9,10)13-7-5-3-4-6-8-14-16(2,11)12/h7-8H2,1-2H3
InChIKeyDTZFLRQDPDHMMI-UHFFFAOYSA-N
XLogP-1.05
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-1.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 6-methylsulfonyloxyhexa-2,4-diynyl methanesulfonate?
The IUPAC name of 6-methylsulfonyloxyhexa-2,4-diynyl methanesulfonate (CID 23117684) is 6-methylsulfonyloxyhexa-2,4-diynyl methanesulfonate.
What is the SMILES notation for 6-methylsulfonyloxyhexa-2,4-diynyl methanesulfonate?
The canonical SMILES for 6-methylsulfonyloxyhexa-2,4-diynyl methanesulfonate is CS(=O)(=O)OCC#CC#CCOS(C)(=O)=O.
What is the InChIKey of 6-methylsulfonyloxyhexa-2,4-diynyl methanesulfonate?
The InChIKey is DTZFLRQDPDHMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O6S2/c1-15(9,10)13-7-5-3-4-6-8-14-16(2,11)12/h7-8H2,1-2H3.
What are the key properties of 6-methylsulfonyloxyhexa-2,4-diynyl methanesulfonate?
6-methylsulfonyloxyhexa-2,4-diynyl methanesulfonate has a molecular weight of 266.30 g/mol, XLogP of -1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyloxyhexa-2,4-diynyl methanesulfonate is sourced from PubChem (CID 23117684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).