propyl propane-2-sulfonate

C6H14O3S — CID 19702370

IUPACpropyl propane-2-sulfonate
SMILESCCCOS(=O)(=O)C(C)C
InChIInChI=1S/C6H14O3S/c1-4-5-9-10(7,8)6(2)3/h6H,4-5H2,1-3H3
InChIKeyKIGPTMLZKPTUTK-UHFFFAOYSA-N
MW166.24 g/mol
LogP1.15
Rot. Bonds4

About propyl propane-2-sulfonate

propyl propane-2-sulfonate (PubChem CID 19702370) has the molecular formula C6H14O3S and a molecular weight of 166.24 g/mol. Its IUPAC name is propyl propane-2-sulfonate.

Molecular Properties

Compound Namepropyl propane-2-sulfonate
PubChem CID19702370
Molecular FormulaC6H14O3S
Molecular Weight166.24 g/mol
Exact Mass166.07
IUPAC Namepropyl propane-2-sulfonate
SMILESCCCOS(=O)(=O)C(C)C
InChIInChI=1S/C6H14O3S/c1-4-5-9-10(7,8)6(2)3/h6H,4-5H2,1-3H3
InChIKeyKIGPTMLZKPTUTK-UHFFFAOYSA-N
XLogP1.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

azane;propyl pentane-2-sulfonate
CID 174806625
1-ethoxysulfonylsulfonyloxypropane
CID 90767531
1-O-methyl 1-O'-propyl propane-1,1-disulfonate
CID 174850262
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
propyl hydrogen sulfate;hydrate
CID 88639002
sodium;hydride;propyl 1-aminododecane-1-sulfonate
CID 174664217
sodium;hydride;propyl 1-(prop-2-enoylamino)ethanesulfonate
CID 175477829
pentan-3-yl propyl sulfate
CID 174914441
methanamine;propyl hydrogen sulfate
CID 174898654
ethanamine;propyl methanesulfonate
CID 91463182
ethyl propyl sulfate;hydrochloride
CID 175489043

Frequently Asked Questions

What is the IUPAC name of propyl propane-2-sulfonate?
The IUPAC name of propyl propane-2-sulfonate (CID 19702370) is propyl propane-2-sulfonate.
What is the SMILES notation for propyl propane-2-sulfonate?
The canonical SMILES for propyl propane-2-sulfonate is CCCOS(=O)(=O)C(C)C.
What is the InChIKey of propyl propane-2-sulfonate?
The InChIKey is KIGPTMLZKPTUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3S/c1-4-5-9-10(7,8)6(2)3/h6H,4-5H2,1-3H3.
What are the key properties of propyl propane-2-sulfonate?
propyl propane-2-sulfonate has a molecular weight of 166.24 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl propane-2-sulfonate is sourced from PubChem (CID 19702370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).