bis(3-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate

C11H20O12S4 — CID 155384270

IUPACbis(3-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate
SMILESCC1C(OS(=O)(=O)C(C)(C)S(=O)(=O)OC2COS(=O)(=O)C2C)COS1(=O)=O
InChIInChI=1S/C11H20O12S4/c1-7-9(5-20-24(7,12)13)22-26(16,17)11(3,4)27(18,19)23-10-6-21-25(14,15)8(10)2/h7-10H,5-6H2,1-4H3
InChIKeyWJJZPPBWIAYLGH-UHFFFAOYSA-N
MW472.54 g/mol
LogP-1.35
Rot. Bonds6

About bis(3-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate

bis(3-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate (PubChem CID 155384270) has the molecular formula C11H20O12S4 and a molecular weight of 472.54 g/mol. Its IUPAC name is bis(3-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate.

Molecular Properties

Compound Namebis(3-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate
PubChem CID155384270
Molecular FormulaC11H20O12S4
Molecular Weight472.54 g/mol
Exact Mass471.98
IUPAC Namebis(3-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate
SMILESCC1C(OS(=O)(=O)C(C)(C)S(=O)(=O)OC2COS(=O)(=O)C2C)COS1(=O)=O
InChIInChI=1S/C11H20O12S4/c1-7-9(5-20-24(7,12)13)22-26(16,17)11(3,4)27(18,19)23-10-6-21-25(14,15)8(10)2/h7-10H,5-6H2,1-4H3
InChIKeyWJJZPPBWIAYLGH-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'}

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Frequently Asked Questions

What is the IUPAC name of bis(3-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate?
The IUPAC name of bis(3-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate (CID 155384270) is bis(3-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate.
What is the SMILES notation for bis(3-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate?
The canonical SMILES for bis(3-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate is CC1C(OS(=O)(=O)C(C)(C)S(=O)(=O)OC2COS(=O)(=O)C2C)COS1(=O)=O.
What is the InChIKey of bis(3-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate?
The InChIKey is WJJZPPBWIAYLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O12S4/c1-7-9(5-20-24(7,12)13)22-26(16,17)11(3,4)27(18,19)23-10-6-21-25(14,15)8(10)2/h7-10H,5-6H2,1-4H3.
What are the key properties of bis(3-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate?
bis(3-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(3-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate is sourced from PubChem (CID 155384270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).