bis(5-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate

C11H20O12S4 — CID 155384261

IUPACbis(5-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate
SMILESCC1OS(=O)(=O)CC1OS(=O)(=O)C(C)(C)S(=O)(=O)OC1CS(=O)(=O)OC1C
InChIInChI=1S/C11H20O12S4/c1-7-9(5-24(12,13)20-7)22-26(16,17)11(3,4)27(18,19)23-10-6-25(14,15)21-8(10)2/h7-10H,5-6H2,1-4H3
InChIKeyMYBLPNMQBJFVTQ-UHFFFAOYSA-N
MW472.54 g/mol
LogP-1.35
Rot. Bonds6

About bis(5-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate

bis(5-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate (PubChem CID 155384261) has the molecular formula C11H20O12S4 and a molecular weight of 472.54 g/mol. Its IUPAC name is bis(5-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate.

Molecular Properties

Compound Namebis(5-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate
PubChem CID155384261
Molecular FormulaC11H20O12S4
Molecular Weight472.54 g/mol
Exact Mass471.98
IUPAC Namebis(5-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate
SMILESCC1OS(=O)(=O)CC1OS(=O)(=O)C(C)(C)S(=O)(=O)OC1CS(=O)(=O)OC1C
InChIInChI=1S/C11H20O12S4/c1-7-9(5-24(12,13)20-7)22-26(16,17)11(3,4)27(18,19)23-10-6-25(14,15)21-8(10)2/h7-10H,5-6H2,1-4H3
InChIKeyMYBLPNMQBJFVTQ-UHFFFAOYSA-N
XLogP-1.35
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 5-1.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze bis(5-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate with MolForge

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

Launch Full Analysis

Related Compounds

bis(3-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate
CID 155384270
bis(5-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate
CID 155384273
(5-fluoro-2,2-dioxooxathiolan-4-yl) methanesulfonate
CID 155217737
(5-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate
CID 90003122
(5-fluoro-2,2-dioxooxathiolan-4-yl) N-amino-N-methylsulfonylcarbamate
CID 167046425
[(3S,4S)-4-methyl-1,1-dioxothiolan-3-yl] methanesulfonate
CID 7039170
(4-methyl-1,1-dioxothiolan-3-yl) methanesulfonate
CID 3098774
(2,2-dioxooxathiolan-4-yl) prop-2-ynyl sulfate
CID 155228865
bis(3-methyl-2,2-dioxooxathiolan-4-yl) butane-1,4-disulfonate
CID 155383838
(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanoate
CID 90002599
[(3R,3aR,6S,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate;(3R,3aR,6S,6aR)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 161303119
[(1S,3S,4S,6R)-4-hydroxy-11-oxatricyclo[4.4.1.01,6]undec-8-en-3-yl] 2-methylpropane-2-sulfonate
CID 11392478

Frequently Asked Questions

What is the IUPAC name of bis(5-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate?
The IUPAC name of bis(5-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate (CID 155384261) is bis(5-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate.
What is the SMILES notation for bis(5-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate?
The canonical SMILES for bis(5-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate is CC1OS(=O)(=O)CC1OS(=O)(=O)C(C)(C)S(=O)(=O)OC1CS(=O)(=O)OC1C.
What is the InChIKey of bis(5-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate?
The InChIKey is MYBLPNMQBJFVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O12S4/c1-7-9(5-24(12,13)20-7)22-26(16,17)11(3,4)27(18,19)23-10-6-25(14,15)21-8(10)2/h7-10H,5-6H2,1-4H3.
What are the key properties of bis(5-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate?
bis(5-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate has a molecular weight of 472.54 g/mol, XLogP of -1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate is sourced from PubChem (CID 155384261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).