tert-butyl propane-2-sulfonate

C7H16O3S — CID 14785592

IUPACtert-butyl propane-2-sulfonate
SMILESCC(C)S(=O)(=O)OC(C)(C)C
InChIInChI=1S/C7H16O3S/c1-6(2)11(8,9)10-7(3,4)5/h6H,1-5H3
InChIKeyDJDCHSFONFSKQE-UHFFFAOYSA-N
MW180.27 g/mol
LogP1.54
Rot. Bonds2

About tert-butyl propane-2-sulfonate

tert-butyl propane-2-sulfonate (PubChem CID 14785592) has the molecular formula C7H16O3S and a molecular weight of 180.27 g/mol. Its IUPAC name is tert-butyl propane-2-sulfonate.

Molecular Properties

Compound Nametert-butyl propane-2-sulfonate
PubChem CID14785592
Molecular FormulaC7H16O3S
Molecular Weight180.27 g/mol
Exact Mass180.08
IUPAC Nametert-butyl propane-2-sulfonate
SMILESCC(C)S(=O)(=O)OC(C)(C)C
InChIInChI=1S/C7H16O3S/c1-6(2)11(8,9)10-7(3,4)5/h6H,1-5H3
InChIKeyDJDCHSFONFSKQE-UHFFFAOYSA-N
XLogP1.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 51.54
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl propane-2-sulfonate?
The IUPAC name of tert-butyl propane-2-sulfonate (CID 14785592) is tert-butyl propane-2-sulfonate.
What is the SMILES notation for tert-butyl propane-2-sulfonate?
The canonical SMILES for tert-butyl propane-2-sulfonate is CC(C)S(=O)(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl propane-2-sulfonate?
The InChIKey is DJDCHSFONFSKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3S/c1-6(2)11(8,9)10-7(3,4)5/h6H,1-5H3.
What are the key properties of tert-butyl propane-2-sulfonate?
tert-butyl propane-2-sulfonate has a molecular weight of 180.27 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl propane-2-sulfonate is sourced from PubChem (CID 14785592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).