1-O-methyl 1-O'-propyl propane-1,1-disulfonate

C7H16O6S2 — CID 174850262

IUPAC1-O-methyl 1-O'-propyl propane-1,1-disulfonate
SMILESCCCOS(=O)(=O)C(CC)S(=O)(=O)OC
InChIInChI=1S/C7H16O6S2/c1-4-6-13-15(10,11)7(5-2)14(8,9)12-3/h7H,4-6H2,1-3H3
InChIKeyMXZZOGJUWBEAFG-UHFFFAOYSA-N
MW260.33 g/mol
LogP0.46
Rot. Bonds7

About 1-O-methyl 1-O'-propyl propane-1,1-disulfonate

1-O-methyl 1-O'-propyl propane-1,1-disulfonate (PubChem CID 174850262) has the molecular formula C7H16O6S2 and a molecular weight of 260.33 g/mol. Its IUPAC name is 1-O-methyl 1-O'-propyl propane-1,1-disulfonate.

Molecular Properties

Compound Name1-O-methyl 1-O'-propyl propane-1,1-disulfonate
PubChem CID174850262
Molecular FormulaC7H16O6S2
Molecular Weight260.33 g/mol
Exact Mass260.04
IUPAC Name1-O-methyl 1-O'-propyl propane-1,1-disulfonate
SMILESCCCOS(=O)(=O)C(CC)S(=O)(=O)OC
InChIInChI=1S/C7H16O6S2/c1-4-6-13-15(10,11)7(5-2)14(8,9)12-3/h7H,4-6H2,1-3H3
InChIKeyMXZZOGJUWBEAFG-UHFFFAOYSA-N
XLogP0.46
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.46
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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Related Compounds

propyl propane-2-sulfonate
CID 19702370
1-ethoxysulfonylsulfonyloxypropane
CID 90767531
azane;propyl pentane-2-sulfonate
CID 174806625
pentan-3-yl propyl sulfate
CID 174914441
butane;methyl methanesulfonate
CID 174496202
propyl hydrogen sulfate;hydrate
CID 88639002
sodium;hydride;propyl 1-aminododecane-1-sulfonate
CID 174664217
methanamine;propyl hydrogen sulfate
CID 174898654
ethanamine;propyl methanesulfonate
CID 91463182
ethyl propyl sulfate;hydrochloride
CID 175489043
1-O-(1-methylsulfonylethyl) 4-O-(1-propoxysulfonylethyl) butane-1,4-disulfonate
CID 122600070
1-O-(1-methylsulfonylethyl) 5-O-(1-propoxysulfonylethyl) pentane-1,5-disulfonate
CID 122600077

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 1-O'-propyl propane-1,1-disulfonate?
The IUPAC name of 1-O-methyl 1-O'-propyl propane-1,1-disulfonate (CID 174850262) is 1-O-methyl 1-O'-propyl propane-1,1-disulfonate.
What is the SMILES notation for 1-O-methyl 1-O'-propyl propane-1,1-disulfonate?
The canonical SMILES for 1-O-methyl 1-O'-propyl propane-1,1-disulfonate is CCCOS(=O)(=O)C(CC)S(=O)(=O)OC.
What is the InChIKey of 1-O-methyl 1-O'-propyl propane-1,1-disulfonate?
The InChIKey is MXZZOGJUWBEAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O6S2/c1-4-6-13-15(10,11)7(5-2)14(8,9)12-3/h7H,4-6H2,1-3H3.
What are the key properties of 1-O-methyl 1-O'-propyl propane-1,1-disulfonate?
1-O-methyl 1-O'-propyl propane-1,1-disulfonate has a molecular weight of 260.33 g/mol, XLogP of 0.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 1-O'-propyl propane-1,1-disulfonate is sourced from PubChem (CID 174850262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).