methane;prop-2-ynyl ethanesulfonate;sulfur trioxide

C6H12O6S2 — CID 159732320

IUPACmethane;prop-2-ynyl ethanesulfonate;sulfur trioxide
SMILESC.C#CCOS(=O)(=O)CC.O=S(=O)=O
InChIInChI=1S/C5H8O3S.CH4.O3S/c1-3-5-8-9(6,7)4-2;;1-4(2)3/h1H,4-5H2,2H3;1H4;
InChIKeyNBJNOZQLXVGLFK-UHFFFAOYSA-N
MW244.29 g/mol
LogP-0.38
Rot. Bonds3

About methane;prop-2-ynyl ethanesulfonate;sulfur trioxide

methane;prop-2-ynyl ethanesulfonate;sulfur trioxide (PubChem CID 159732320) has the molecular formula C6H12O6S2 and a molecular weight of 244.29 g/mol. Its IUPAC name is methane;prop-2-ynyl ethanesulfonate;sulfur trioxide.

Molecular Properties

Compound Namemethane;prop-2-ynyl ethanesulfonate;sulfur trioxide
PubChem CID159732320
Molecular FormulaC6H12O6S2
Molecular Weight244.29 g/mol
Exact Mass244.01
IUPAC Namemethane;prop-2-ynyl ethanesulfonate;sulfur trioxide
SMILESC.C#CCOS(=O)(=O)CC.O=S(=O)=O
InChIInChI=1S/C5H8O3S.CH4.O3S/c1-3-5-8-9(6,7)4-2;;1-4(2)3/h1H,4-5H2,2H3;1H4;
InChIKeyNBJNOZQLXVGLFK-UHFFFAOYSA-N
XLogP-0.38
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 5-0.38
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 methane;prop-2-ynyl ethanesulfonate;sulfur trioxide?
The IUPAC name of methane;prop-2-ynyl ethanesulfonate;sulfur trioxide (CID 159732320) is methane;prop-2-ynyl ethanesulfonate;sulfur trioxide.
What is the SMILES notation for methane;prop-2-ynyl ethanesulfonate;sulfur trioxide?
The canonical SMILES for methane;prop-2-ynyl ethanesulfonate;sulfur trioxide is C.C#CCOS(=O)(=O)CC.O=S(=O)=O.
What is the InChIKey of methane;prop-2-ynyl ethanesulfonate;sulfur trioxide?
The InChIKey is NBJNOZQLXVGLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S.CH4.O3S/c1-3-5-8-9(6,7)4-2;;1-4(2)3/h1H,4-5H2,2H3;1H4;.
What are the key properties of methane;prop-2-ynyl ethanesulfonate;sulfur trioxide?
methane;prop-2-ynyl ethanesulfonate;sulfur trioxide has a molecular weight of 244.29 g/mol, XLogP of -0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;prop-2-ynyl ethanesulfonate;sulfur trioxide is sourced from PubChem (CID 159732320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).