2-methylpropane-1-sulfonic acid

C4H10O3S — CID 6455792

IUPAC2-methylpropane-1-sulfonic acid
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)
InChIKeyFKOZPUORKCHONH-UHFFFAOYSA-N
MW138.19 g/mol
LogP0.53
Rot. Bonds2

About 2-methylpropane-1-sulfonic acid

2-methylpropane-1-sulfonic acid (PubChem CID 6455792) has the molecular formula C4H10O3S and a molecular weight of 138.19 g/mol. Its IUPAC name is 2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-methylpropane-1-sulfonic acid
PubChem CID6455792
Molecular FormulaC4H10O3S
Molecular Weight138.19 g/mol
Exact Mass138.04
IUPAC Name2-methylpropane-1-sulfonic acid
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)
InChIKeyFKOZPUORKCHONH-UHFFFAOYSA-N
XLogP0.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.19
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-sulfonic acid?
The IUPAC name of 2-methylpropane-1-sulfonic acid (CID 6455792) is 2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 2-methylpropane-1-sulfonic acid?
The canonical SMILES for 2-methylpropane-1-sulfonic acid is CC(C)CS(=O)(=O)O.
What is the InChIKey of 2-methylpropane-1-sulfonic acid?
The InChIKey is FKOZPUORKCHONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3S/c1-4(2)3-8(5,6)7/h4H,3H2,1-2H3,(H,5,6,7).
What are the key properties of 2-methylpropane-1-sulfonic acid?
2-methylpropane-1-sulfonic acid has a molecular weight of 138.19 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 6455792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).