1-pentoxyethanesulfonic acid

C7H16O4S — CID 174976726

IUPAC1-pentoxyethanesulfonic acid
SMILESCCCCCOC(C)S(=O)(=O)O
InChIInChI=1S/C7H16O4S/c1-3-4-5-6-11-7(2)12(8,9)10/h7H,3-6H2,1-2H3,(H,8,9,10)
InChIKeyWJHWCECUYAFUKR-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.43
Rot. Bonds6

About 1-pentoxyethanesulfonic acid

1-pentoxyethanesulfonic acid (PubChem CID 174976726) has the molecular formula C7H16O4S and a molecular weight of 196.27 g/mol. Its IUPAC name is 1-pentoxyethanesulfonic acid.

Molecular Properties

Compound Name1-pentoxyethanesulfonic acid
PubChem CID174976726
Molecular FormulaC7H16O4S
Molecular Weight196.27 g/mol
Exact Mass196.08
IUPAC Name1-pentoxyethanesulfonic acid
SMILESCCCCCOC(C)S(=O)(=O)O
InChIInChI=1S/C7H16O4S/c1-3-4-5-6-11-7(2)12(8,9)10/h7H,3-6H2,1-2H3,(H,8,9,10)
InChIKeyWJHWCECUYAFUKR-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
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

azane;1-propan-2-yloxydodecane;sulfuric acid
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1-dodecoxyethyl hydrogen sulfate
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1-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid
CID 141059907
azane;1-tetradecoxyoctane-1-sulfonic acid
CID 175528792
2-dodecoxy-2-hydroxyethanesulfonic acid
CID 141033814
1-pentoxyethanol
CID 19598527
icosoxymethanediol
CID 175975847
but-1-ene;1-pentoxypropane-1-sulfonic acid
CID 174804840
1-heptacontoxyethanol
CID 169098461
4-dodecoxy-4-oxobutane-2-sulfonic acid
CID 89364085
2-pentoxypropanamide
CID 62900296
3-pentoxybutan-2-one
CID 43801294

Frequently Asked Questions

What is the IUPAC name of 1-pentoxyethanesulfonic acid?
The IUPAC name of 1-pentoxyethanesulfonic acid (CID 174976726) is 1-pentoxyethanesulfonic acid.
What is the SMILES notation for 1-pentoxyethanesulfonic acid?
The canonical SMILES for 1-pentoxyethanesulfonic acid is CCCCCOC(C)S(=O)(=O)O.
What is the InChIKey of 1-pentoxyethanesulfonic acid?
The InChIKey is WJHWCECUYAFUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O4S/c1-3-4-5-6-11-7(2)12(8,9)10/h7H,3-6H2,1-2H3,(H,8,9,10).
What are the key properties of 1-pentoxyethanesulfonic acid?
1-pentoxyethanesulfonic acid has a molecular weight of 196.27 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentoxyethanesulfonic acid is sourced from PubChem (CID 174976726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).