2-methylpropane-1-sulfonate

C4H9O3S- — CID 22141912

IUPAC2-methylpropane-1-sulfonate
SMILESCC(C)CS(=O)(=O)[O-]
InChIInChI=1S/C4H10O3S/c1-4(2)3-8(5,6)7/h4H,3H2,1-2H3,(H,5,6,7)/p-1
InChIKeyFKOZPUORKCHONH-UHFFFAOYSA-M
MW137.18 g/mol
LogP0.19
Rot. Bonds2

About 2-methylpropane-1-sulfonate

2-methylpropane-1-sulfonate (PubChem CID 22141912) has the molecular formula C4H9O3S- and a molecular weight of 137.18 g/mol. Its IUPAC name is 2-methylpropane-1-sulfonate.

Molecular Properties

Compound Name2-methylpropane-1-sulfonate
PubChem CID22141912
Molecular FormulaC4H9O3S-
Molecular Weight137.18 g/mol
Exact Mass137.03
IUPAC Name2-methylpropane-1-sulfonate
SMILESCC(C)CS(=O)(=O)[O-]
InChIInChI=1S/C4H10O3S/c1-4(2)3-8(5,6)7/h4H,3H2,1-2H3,(H,5,6,7)/p-1
InChIKeyFKOZPUORKCHONH-UHFFFAOYSA-M
XLogP0.19
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropane-1-sulfonate?
The IUPAC name of 2-methylpropane-1-sulfonate (CID 22141912) is 2-methylpropane-1-sulfonate.
What is the SMILES notation for 2-methylpropane-1-sulfonate?
The canonical SMILES for 2-methylpropane-1-sulfonate is CC(C)CS(=O)(=O)[O-].
What is the InChIKey of 2-methylpropane-1-sulfonate?
The InChIKey is FKOZPUORKCHONH-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10O3S/c1-4(2)3-8(5,6)7/h4H,3H2,1-2H3,(H,5,6,7)/p-1.
What are the key properties of 2-methylpropane-1-sulfonate?
2-methylpropane-1-sulfonate has a molecular weight of 137.18 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropane-1-sulfonate is sourced from PubChem (CID 22141912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).