bis(3-methyl-2,2-dioxooxathiolan-4-yl) butane-1,4-disulfonate

C12H22O12S4 — CID 155383838

IUPACbis(3-methyl-2,2-dioxooxathiolan-4-yl) butane-1,4-disulfonate
SMILESCC1C(OS(=O)(=O)CCCCS(=O)(=O)OC2COS(=O)(=O)C2C)COS1(=O)=O
InChIInChI=1S/C12H22O12S4/c1-9-11(7-21-27(9,17)18)23-25(13,14)5-3-4-6-26(15,16)24-12-8-22-28(19,20)10(12)2/h9-12H,3-8H2,1-2H3
InChIKeyORVZHFYYMPZZJU-UHFFFAOYSA-N
MW486.56 g/mol
LogP-1.31
Rot. Bonds9

About bis(3-methyl-2,2-dioxooxathiolan-4-yl) butane-1,4-disulfonate

bis(3-methyl-2,2-dioxooxathiolan-4-yl) butane-1,4-disulfonate (PubChem CID 155383838) has the molecular formula C12H22O12S4 and a molecular weight of 486.56 g/mol. Its IUPAC name is bis(3-methyl-2,2-dioxooxathiolan-4-yl) butane-1,4-disulfonate.

Molecular Properties

Compound Namebis(3-methyl-2,2-dioxooxathiolan-4-yl) butane-1,4-disulfonate
PubChem CID155383838
Molecular FormulaC12H22O12S4
Molecular Weight486.56 g/mol
Exact Mass486.00
IUPAC Namebis(3-methyl-2,2-dioxooxathiolan-4-yl) butane-1,4-disulfonate
SMILESCC1C(OS(=O)(=O)CCCCS(=O)(=O)OC2COS(=O)(=O)C2C)COS1(=O)=O
InChIInChI=1S/C12H22O12S4/c1-9-11(7-21-27(9,17)18)23-25(13,14)5-3-4-6-26(15,16)24-12-8-22-28(19,20)10(12)2/h9-12H,3-8H2,1-2H3
InChIKeyORVZHFYYMPZZJU-UHFFFAOYSA-N
XLogP-1.31
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 5-1.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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) butane-1,4-disulfonate?
The IUPAC name of bis(3-methyl-2,2-dioxooxathiolan-4-yl) butane-1,4-disulfonate (CID 155383838) is bis(3-methyl-2,2-dioxooxathiolan-4-yl) butane-1,4-disulfonate.
What is the SMILES notation for bis(3-methyl-2,2-dioxooxathiolan-4-yl) butane-1,4-disulfonate?
The canonical SMILES for bis(3-methyl-2,2-dioxooxathiolan-4-yl) butane-1,4-disulfonate is CC1C(OS(=O)(=O)CCCCS(=O)(=O)OC2COS(=O)(=O)C2C)COS1(=O)=O.
What is the InChIKey of bis(3-methyl-2,2-dioxooxathiolan-4-yl) butane-1,4-disulfonate?
The InChIKey is ORVZHFYYMPZZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O12S4/c1-9-11(7-21-27(9,17)18)23-25(13,14)5-3-4-6-26(15,16)24-12-8-22-28(19,20)10(12)2/h9-12H,3-8H2,1-2H3.
What are the key properties of bis(3-methyl-2,2-dioxooxathiolan-4-yl) butane-1,4-disulfonate?
bis(3-methyl-2,2-dioxooxathiolan-4-yl) butane-1,4-disulfonate has a molecular weight of 486.56 g/mol, XLogP of -1.31, 9 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) butane-1,4-disulfonate is sourced from PubChem (CID 155383838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).