dimethyl 2-(2-methylbutyl)propane-1,3-disulfonate

C10H22O6S2 — CID 159451920

IUPACdimethyl 2-(2-methylbutyl)propane-1,3-disulfonate
SMILESCCC(C)CC(CS(=O)(=O)OC)CS(=O)(=O)OC
InChIInChI=1S/C10H22O6S2/c1-5-9(2)6-10(7-17(11,12)15-3)8-18(13,14)16-4/h9-10H,5-8H2,1-4H3
InChIKeyLTMHMEVSEWOTJG-UHFFFAOYSA-N
MW302.41 g/mol
LogP0.99
Rot. Bonds9

About dimethyl 2-(2-methylbutyl)propane-1,3-disulfonate

dimethyl 2-(2-methylbutyl)propane-1,3-disulfonate (PubChem CID 159451920) has the molecular formula C10H22O6S2 and a molecular weight of 302.41 g/mol. Its IUPAC name is dimethyl 2-(2-methylbutyl)propane-1,3-disulfonate.

Molecular Properties

Compound Namedimethyl 2-(2-methylbutyl)propane-1,3-disulfonate
PubChem CID159451920
Molecular FormulaC10H22O6S2
Molecular Weight302.41 g/mol
Exact Mass302.09
IUPAC Namedimethyl 2-(2-methylbutyl)propane-1,3-disulfonate
SMILESCCC(C)CC(CS(=O)(=O)OC)CS(=O)(=O)OC
InChIInChI=1S/C10H22O6S2/c1-5-9(2)6-10(7-17(11,12)15-3)8-18(13,14)16-4/h9-10H,5-8H2,1-4H3
InChIKeyLTMHMEVSEWOTJG-UHFFFAOYSA-N
XLogP0.99
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 dimethyl 2-(2-methylbutyl)propane-1,3-disulfonate?
The IUPAC name of dimethyl 2-(2-methylbutyl)propane-1,3-disulfonate (CID 159451920) is dimethyl 2-(2-methylbutyl)propane-1,3-disulfonate.
What is the SMILES notation for dimethyl 2-(2-methylbutyl)propane-1,3-disulfonate?
The canonical SMILES for dimethyl 2-(2-methylbutyl)propane-1,3-disulfonate is CCC(C)CC(CS(=O)(=O)OC)CS(=O)(=O)OC.
What is the InChIKey of dimethyl 2-(2-methylbutyl)propane-1,3-disulfonate?
The InChIKey is LTMHMEVSEWOTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O6S2/c1-5-9(2)6-10(7-17(11,12)15-3)8-18(13,14)16-4/h9-10H,5-8H2,1-4H3.
What are the key properties of dimethyl 2-(2-methylbutyl)propane-1,3-disulfonate?
dimethyl 2-(2-methylbutyl)propane-1,3-disulfonate has a molecular weight of 302.41 g/mol, XLogP of 0.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methylbutyl)propane-1,3-disulfonate is sourced from PubChem (CID 159451920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).