3-propoxybutane-1-sulfonic acid

C7H16O4S — CID 19880009

IUPAC3-propoxybutane-1-sulfonic acid
SMILESCCCOC(C)CCS(=O)(=O)O
InChIInChI=1S/C7H16O4S/c1-3-5-11-7(2)4-6-12(8,9)10/h7H,3-6H2,1-2H3,(H,8,9,10)
InChIKeyHUZAFOMUFFVCDF-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.08
Rot. Bonds6

About 3-propoxybutane-1-sulfonic acid

3-propoxybutane-1-sulfonic acid (PubChem CID 19880009) has the molecular formula C7H16O4S and a molecular weight of 196.27 g/mol. Its IUPAC name is 3-propoxybutane-1-sulfonic acid.

Molecular Properties

Compound Name3-propoxybutane-1-sulfonic acid
PubChem CID19880009
Molecular FormulaC7H16O4S
Molecular Weight196.27 g/mol
Exact Mass196.08
IUPAC Name3-propoxybutane-1-sulfonic acid
SMILESCCCOC(C)CCS(=O)(=O)O
InChIInChI=1S/C7H16O4S/c1-3-5-11-7(2)4-6-12(8,9)10/h7H,3-6H2,1-2H3,(H,8,9,10)
InChIKeyHUZAFOMUFFVCDF-UHFFFAOYSA-N
XLogP1.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Ethoxy-1-butanesulfonic acid
CID 407195
4-Ethoxy-1-pentanesulfonic acid
CID 407197
2-(Propan-2-yloxy)ethane-1-sulfonyl chloride
CID 56828872
3-Methoxypropane-1-sulfonic acid
CID 104038
3-(Propan-2-yloxy)propane-1-sulfonyl chloride
CID 64198864
Propan-2-yl 2-propan-2-yloxyethanesulfonate
CID 177801654
3,3'-Oxybis(propane-1-sulfonic acid)
CID 15209914
1-(Propoxy)propane-2,3-disulfonic acid
CID 53938879
3-Butoxy-1-propanesulphonic acid
CID 57165991
2-Butan-2-yloxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061583
3,3,3-Trifluoro-2-propan-2-yloxypropane-1-sulfonic acid
CID 129061588
2-(2,2-Dimethylpropoxy)-1-fluoropropane-1-sulfonic acid
CID 149926360

Frequently Asked Questions

What is the IUPAC name of 3-propoxybutane-1-sulfonic acid?
The IUPAC name of 3-propoxybutane-1-sulfonic acid (CID 19880009) is 3-propoxybutane-1-sulfonic acid.
What is the SMILES notation for 3-propoxybutane-1-sulfonic acid?
The canonical SMILES for 3-propoxybutane-1-sulfonic acid is CCCOC(C)CCS(=O)(=O)O.
What is the InChIKey of 3-propoxybutane-1-sulfonic acid?
The InChIKey is HUZAFOMUFFVCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O4S/c1-3-5-11-7(2)4-6-12(8,9)10/h7H,3-6H2,1-2H3,(H,8,9,10).
What are the key properties of 3-propoxybutane-1-sulfonic acid?
3-propoxybutane-1-sulfonic acid has a molecular weight of 196.27 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propoxybutane-1-sulfonic acid is sourced from PubChem (CID 19880009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).