(1,1-dioxothiolan-2-yl)methyl methanesulfonate

C6H12O5S2 — CID 146441865

IUPAC(1,1-dioxothiolan-2-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCCS1(=O)=O
InChIInChI=1S/C6H12O5S2/c1-12(7,8)11-5-6-3-2-4-13(6,9)10/h6H,2-5H2,1H3
InChIKeyYWEBMQVFVUKMIM-UHFFFAOYSA-N
MW228.29 g/mol
LogP-0.46
Rot. Bonds3

About (1,1-dioxothiolan-2-yl)methyl methanesulfonate

(1,1-dioxothiolan-2-yl)methyl methanesulfonate (PubChem CID 146441865) has the molecular formula C6H12O5S2 and a molecular weight of 228.29 g/mol. Its IUPAC name is (1,1-dioxothiolan-2-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(1,1-dioxothiolan-2-yl)methyl methanesulfonate
PubChem CID146441865
Molecular FormulaC6H12O5S2
Molecular Weight228.29 g/mol
Exact Mass228.01
IUPAC Name(1,1-dioxothiolan-2-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCCS1(=O)=O
InChIInChI=1S/C6H12O5S2/c1-12(7,8)11-5-6-3-2-4-13(6,9)10/h6H,2-5H2,1H3
InChIKeyYWEBMQVFVUKMIM-UHFFFAOYSA-N
XLogP-0.46
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-2-yl)methyl methanesulfonate?
The IUPAC name of (1,1-dioxothiolan-2-yl)methyl methanesulfonate (CID 146441865) is (1,1-dioxothiolan-2-yl)methyl methanesulfonate.
What is the SMILES notation for (1,1-dioxothiolan-2-yl)methyl methanesulfonate?
The canonical SMILES for (1,1-dioxothiolan-2-yl)methyl methanesulfonate is CS(=O)(=O)OCC1CCCS1(=O)=O.
What is the InChIKey of (1,1-dioxothiolan-2-yl)methyl methanesulfonate?
The InChIKey is YWEBMQVFVUKMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S2/c1-12(7,8)11-5-6-3-2-4-13(6,9)10/h6H,2-5H2,1H3.
What are the key properties of (1,1-dioxothiolan-2-yl)methyl methanesulfonate?
(1,1-dioxothiolan-2-yl)methyl methanesulfonate has a molecular weight of 228.29 g/mol, XLogP of -0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-2-yl)methyl methanesulfonate is sourced from PubChem (CID 146441865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).