3-chlorooxypropane-1-sulfonic acid

C3H7ClO4S — CID 22078943

IUPAC3-chlorooxypropane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOCl
InChIInChI=1S/C3H7ClO4S/c4-8-2-1-3-9(5,6)7/h1-3H2,(H,5,6,7)
InChIKeyDFXOYNMVLIABMO-UHFFFAOYSA-N
MW174.60 g/mol
LogP0.43
Rot. Bonds4

About 3-chlorooxypropane-1-sulfonic acid

3-chlorooxypropane-1-sulfonic acid (PubChem CID 22078943) has the molecular formula C3H7ClO4S and a molecular weight of 174.60 g/mol. Its IUPAC name is 3-chlorooxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-chlorooxypropane-1-sulfonic acid
PubChem CID22078943
Molecular FormulaC3H7ClO4S
Molecular Weight174.60 g/mol
Exact Mass173.98
IUPAC Name3-chlorooxypropane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOCl
InChIInChI=1S/C3H7ClO4S/c4-8-2-1-3-9(5,6)7/h1-3H2,(H,5,6,7)
InChIKeyDFXOYNMVLIABMO-UHFFFAOYSA-N
XLogP0.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.60
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethylsulfonyloxypropane-1-sulfonic acid
CID 123376952
3-formyloxypropane-1-sulfonic acid
CID 87529838
3-(trifluoromethoxy)propane-1-sulfonic acid
CID 152623233
octane-1,8-disulfonic acid
CID 18172926
CID 88853027
CID 88853027
pentane-1,5-disulfonic acid;hydrate
CID 133062445
butane-1,4-disulfonic acid;ethene
CID 173210763
3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid
CID 87428104
3-[[4,6-bis(3-sulfopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonic acid
CID 10195848
3-prop-2-ynoxypropane-1-sulfonic acid
CID 2824968
sodium;hydride;octadecane-1,18-disulfonic acid
CID 174554044
sodium;decane-1,10-disulfonic acid;hydride
CID 173097800

Frequently Asked Questions

What is the IUPAC name of 3-chlorooxypropane-1-sulfonic acid?
The IUPAC name of 3-chlorooxypropane-1-sulfonic acid (CID 22078943) is 3-chlorooxypropane-1-sulfonic acid.
What is the SMILES notation for 3-chlorooxypropane-1-sulfonic acid?
The canonical SMILES for 3-chlorooxypropane-1-sulfonic acid is O=S(=O)(O)CCCOCl.
What is the InChIKey of 3-chlorooxypropane-1-sulfonic acid?
The InChIKey is DFXOYNMVLIABMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7ClO4S/c4-8-2-1-3-9(5,6)7/h1-3H2,(H,5,6,7).
What are the key properties of 3-chlorooxypropane-1-sulfonic acid?
3-chlorooxypropane-1-sulfonic acid has a molecular weight of 174.60 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorooxypropane-1-sulfonic acid is sourced from PubChem (CID 22078943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).