1,1-bis(methylsulfonyl)propane

C5H11O4S2- — CID 59645129

IUPAC1,1-bis(methylsulfonyl)propane
SMILESCC[C-](S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C5H11O4S2/c1-4-5(10(2,6)7)11(3,8)9/h4H2,1-3H3/q-1
InChIKeyIGSZLIDGJOMLSU-UHFFFAOYSA-N
MW199.27 g/mol
LogP-0.02
Rot. Bonds3

About 1,1-bis(methylsulfonyl)propane

1,1-bis(methylsulfonyl)propane (PubChem CID 59645129) has the molecular formula C5H11O4S2- and a molecular weight of 199.27 g/mol. Its IUPAC name is 1,1-bis(methylsulfonyl)propane.

Molecular Properties

Compound Name1,1-bis(methylsulfonyl)propane
PubChem CID59645129
Molecular FormulaC5H11O4S2-
Molecular Weight199.27 g/mol
Exact Mass199.01
IUPAC Name1,1-bis(methylsulfonyl)propane
SMILESCC[C-](S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C5H11O4S2/c1-4-5(10(2,6)7)11(3,8)9/h4H2,1-3H3/q-1
InChIKeyIGSZLIDGJOMLSU-UHFFFAOYSA-N
XLogP-0.02
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1-bis(methylsulfonyl)propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(methylsulfonyl)propane?
The IUPAC name of 1,1-bis(methylsulfonyl)propane (CID 59645129) is 1,1-bis(methylsulfonyl)propane.
What is the SMILES notation for 1,1-bis(methylsulfonyl)propane?
The canonical SMILES for 1,1-bis(methylsulfonyl)propane is CC[C-](S(C)(=O)=O)S(C)(=O)=O.
What is the InChIKey of 1,1-bis(methylsulfonyl)propane?
The InChIKey is IGSZLIDGJOMLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11O4S2/c1-4-5(10(2,6)7)11(3,8)9/h4H2,1-3H3/q-1.
What are the key properties of 1,1-bis(methylsulfonyl)propane?
1,1-bis(methylsulfonyl)propane has a molecular weight of 199.27 g/mol, XLogP of -0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(methylsulfonyl)propane is sourced from PubChem (CID 59645129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).