benzenesulfonic acid;2,2-dimethoxypropane

C11H18O5S — CID 90422071

IUPACbenzenesulfonic acid;2,2-dimethoxypropane
SMILESCOC(C)(C)OC.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.C5H12O2/c7-10(8,9)6-4-2-1-3-5-6;1-5(2,6-3)7-4/h1-5H,(H,7,8,9);1-4H3
InChIKeyHBIRVVLCCFNVGS-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.95
Rot. Bonds3

About benzenesulfonic acid;2,2-dimethoxypropane

benzenesulfonic acid;2,2-dimethoxypropane (PubChem CID 90422071) has the molecular formula C11H18O5S and a molecular weight of 262.33 g/mol. Its IUPAC name is benzenesulfonic acid;2,2-dimethoxypropane.

Molecular Properties

Compound Namebenzenesulfonic acid;2,2-dimethoxypropane
PubChem CID90422071
Molecular FormulaC11H18O5S
Molecular Weight262.33 g/mol
Exact Mass262.09
IUPAC Namebenzenesulfonic acid;2,2-dimethoxypropane
SMILESCOC(C)(C)OC.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.C5H12O2/c7-10(8,9)6-4-2-1-3-5-6;1-5(2,6-3)7-4/h1-5H,(H,7,8,9);1-4H3
InChIKeyHBIRVVLCCFNVGS-UHFFFAOYSA-N
XLogP1.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;2,2-dimethoxypropane?
The IUPAC name of benzenesulfonic acid;2,2-dimethoxypropane (CID 90422071) is benzenesulfonic acid;2,2-dimethoxypropane.
What is the SMILES notation for benzenesulfonic acid;2,2-dimethoxypropane?
The canonical SMILES for benzenesulfonic acid;2,2-dimethoxypropane is COC(C)(C)OC.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;2,2-dimethoxypropane?
The InChIKey is HBIRVVLCCFNVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S.C5H12O2/c7-10(8,9)6-4-2-1-3-5-6;1-5(2,6-3)7-4/h1-5H,(H,7,8,9);1-4H3.
What are the key properties of benzenesulfonic acid;2,2-dimethoxypropane?
benzenesulfonic acid;2,2-dimethoxypropane has a molecular weight of 262.33 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;2,2-dimethoxypropane is sourced from PubChem (CID 90422071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).