dicyclobutyl methanedisulfonate

C9H16O6S2 — CID 89440421

IUPACdicyclobutyl methanedisulfonate
SMILESO=S(=O)(CS(=O)(=O)OC1CCC1)OC1CCC1
InChIInChI=1S/C9H16O6S2/c10-16(11,14-8-3-1-4-8)7-17(12,13)15-9-5-2-6-9/h8-9H,1-7H2
InChIKeyVTUCANDIGFUTNC-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.74
Rot. Bonds6

About dicyclobutyl methanedisulfonate

dicyclobutyl methanedisulfonate (PubChem CID 89440421) has the molecular formula C9H16O6S2 and a molecular weight of 284.36 g/mol. Its IUPAC name is dicyclobutyl methanedisulfonate.

Molecular Properties

Compound Namedicyclobutyl methanedisulfonate
PubChem CID89440421
Molecular FormulaC9H16O6S2
Molecular Weight284.36 g/mol
Exact Mass284.04
IUPAC Namedicyclobutyl methanedisulfonate
SMILESO=S(=O)(CS(=O)(=O)OC1CCC1)OC1CCC1
InChIInChI=1S/C9H16O6S2/c10-16(11,14-8-3-1-4-8)7-17(12,13)15-9-5-2-6-9/h8-9H,1-7H2
InChIKeyVTUCANDIGFUTNC-UHFFFAOYSA-N
XLogP0.74
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.74
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 dicyclobutyl methanedisulfonate?
The IUPAC name of dicyclobutyl methanedisulfonate (CID 89440421) is dicyclobutyl methanedisulfonate.
What is the SMILES notation for dicyclobutyl methanedisulfonate?
The canonical SMILES for dicyclobutyl methanedisulfonate is O=S(=O)(CS(=O)(=O)OC1CCC1)OC1CCC1.
What is the InChIKey of dicyclobutyl methanedisulfonate?
The InChIKey is VTUCANDIGFUTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6S2/c10-16(11,14-8-3-1-4-8)7-17(12,13)15-9-5-2-6-9/h8-9H,1-7H2.
What are the key properties of dicyclobutyl methanedisulfonate?
dicyclobutyl methanedisulfonate has a molecular weight of 284.36 g/mol, XLogP of 0.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclobutyl methanedisulfonate is sourced from PubChem (CID 89440421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).