hexa-2,5-diynyl methanesulfonate

C7H8O3S — CID 156679725

IUPAChexa-2,5-diynyl methanesulfonate
SMILESC#CCC#CCOS(C)(=O)=O
InChIInChI=1S/C7H8O3S/c1-3-4-5-6-7-10-11(2,8)9/h1H,4,7H2,2H3
InChIKeyQAQROKJAXAHCTN-UHFFFAOYSA-N
MW172.20 g/mol
LogP-0.01
Rot. Bonds2

About hexa-2,5-diynyl methanesulfonate

hexa-2,5-diynyl methanesulfonate (PubChem CID 156679725) has the molecular formula C7H8O3S and a molecular weight of 172.20 g/mol. Its IUPAC name is hexa-2,5-diynyl methanesulfonate.

Molecular Properties

Compound Namehexa-2,5-diynyl methanesulfonate
PubChem CID156679725
Molecular FormulaC7H8O3S
Molecular Weight172.20 g/mol
Exact Mass172.02
IUPAC Namehexa-2,5-diynyl methanesulfonate
SMILESC#CCC#CCOS(C)(=O)=O
InChIInChI=1S/C7H8O3S/c1-3-4-5-6-7-10-11(2,8)9/h1H,4,7H2,2H3
InChIKeyQAQROKJAXAHCTN-UHFFFAOYSA-N
XLogP-0.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 5-0.01
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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Frequently Asked Questions

What is the IUPAC name of hexa-2,5-diynyl methanesulfonate?
The IUPAC name of hexa-2,5-diynyl methanesulfonate (CID 156679725) is hexa-2,5-diynyl methanesulfonate.
What is the SMILES notation for hexa-2,5-diynyl methanesulfonate?
The canonical SMILES for hexa-2,5-diynyl methanesulfonate is C#CCC#CCOS(C)(=O)=O.
What is the InChIKey of hexa-2,5-diynyl methanesulfonate?
The InChIKey is QAQROKJAXAHCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S/c1-3-4-5-6-7-10-11(2,8)9/h1H,4,7H2,2H3.
What are the key properties of hexa-2,5-diynyl methanesulfonate?
hexa-2,5-diynyl methanesulfonate has a molecular weight of 172.20 g/mol, XLogP of -0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-2,5-diynyl methanesulfonate is sourced from PubChem (CID 156679725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).