2-chloro-1-methoxypropane-1-sulfonic acid

C4H9ClO4S — CID 57134911

IUPAC2-chloro-1-methoxypropane-1-sulfonic acid
SMILESCOC(C(C)Cl)S(=O)(=O)O
InChIInChI=1S/C4H9ClO4S/c1-3(5)4(9-2)10(6,7)8/h3-4H,1-2H3,(H,6,7,8)
InChIKeyQZKQQRJGLYJYNT-UHFFFAOYSA-N
MW188.63 g/mol
LogP0.47
Rot. Bonds3

About 2-chloro-1-methoxypropane-1-sulfonic acid

2-chloro-1-methoxypropane-1-sulfonic acid (PubChem CID 57134911) has the molecular formula C4H9ClO4S and a molecular weight of 188.63 g/mol. Its IUPAC name is 2-chloro-1-methoxypropane-1-sulfonic acid.

Molecular Properties

Compound Name2-chloro-1-methoxypropane-1-sulfonic acid
PubChem CID57134911
Molecular FormulaC4H9ClO4S
Molecular Weight188.63 g/mol
Exact Mass187.99
IUPAC Name2-chloro-1-methoxypropane-1-sulfonic acid
SMILESCOC(C(C)Cl)S(=O)(=O)O
InChIInChI=1S/C4H9ClO4S/c1-3(5)4(9-2)10(6,7)8/h3-4H,1-2H3,(H,6,7,8)
InChIKeyQZKQQRJGLYJYNT-UHFFFAOYSA-N
XLogP0.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.63
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methoxypropane-1-sulfonic acid?
The IUPAC name of 2-chloro-1-methoxypropane-1-sulfonic acid (CID 57134911) is 2-chloro-1-methoxypropane-1-sulfonic acid.
What is the SMILES notation for 2-chloro-1-methoxypropane-1-sulfonic acid?
The canonical SMILES for 2-chloro-1-methoxypropane-1-sulfonic acid is COC(C(C)Cl)S(=O)(=O)O.
What is the InChIKey of 2-chloro-1-methoxypropane-1-sulfonic acid?
The InChIKey is QZKQQRJGLYJYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9ClO4S/c1-3(5)4(9-2)10(6,7)8/h3-4H,1-2H3,(H,6,7,8).
What are the key properties of 2-chloro-1-methoxypropane-1-sulfonic acid?
2-chloro-1-methoxypropane-1-sulfonic acid has a molecular weight of 188.63 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methoxypropane-1-sulfonic acid is sourced from PubChem (CID 57134911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).