4-ethoxysulfonylbutane-1-sulfonic acid

C6H14O6S2 — CID 123377726

IUPAC4-ethoxysulfonylbutane-1-sulfonic acid
SMILESCCOS(=O)(=O)CCCCS(=O)(=O)O
InChIInChI=1S/C6H14O6S2/c1-2-12-14(10,11)6-4-3-5-13(7,8)9/h2-6H2,1H3,(H,7,8,9)
InChIKeyAWLIBXBZIZSTOU-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.02
Rot. Bonds7

About 4-ethoxysulfonylbutane-1-sulfonic acid

4-ethoxysulfonylbutane-1-sulfonic acid (PubChem CID 123377726) has the molecular formula C6H14O6S2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-ethoxysulfonylbutane-1-sulfonic acid.

Molecular Properties

Compound Name4-ethoxysulfonylbutane-1-sulfonic acid
PubChem CID123377726
Molecular FormulaC6H14O6S2
Molecular Weight246.31 g/mol
Exact Mass246.02
IUPAC Name4-ethoxysulfonylbutane-1-sulfonic acid
SMILESCCOS(=O)(=O)CCCCS(=O)(=O)O
InChIInChI=1S/C6H14O6S2/c1-2-12-14(10,11)6-4-3-5-13(7,8)9/h2-6H2,1H3,(H,7,8,9)
InChIKeyAWLIBXBZIZSTOU-UHFFFAOYSA-N
XLogP0.02
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl dodecane-1-sulfonate
CID 91372072
ethyl decane-1-sulfonate
CID 22672297
ethyl nonane-1-sulfonate
CID 152681372
azane;ethyl hexane-1-sulfonate
CID 174617270
3-ethylsulfonyloxypropane-1-sulfonic acid
CID 123376952
8-methylperoxysulfonyloctane-1-sulfonic acid
CID 139442898
5-ethoxypentane-1-sulfonic acid
CID 56995541
octane-1,8-disulfonic acid
CID 18172926
gold;pentane-1-sulfonic acid
CID 174800543
decane-1-sulfonic acid
CID 157391186
magnesium;hydride;pentane-1-sulfonic acid
CID 174919972
methanamine;pentane-1-sulfonic acid
CID 87578509

Frequently Asked Questions

What is the IUPAC name of 4-ethoxysulfonylbutane-1-sulfonic acid?
The IUPAC name of 4-ethoxysulfonylbutane-1-sulfonic acid (CID 123377726) is 4-ethoxysulfonylbutane-1-sulfonic acid.
What is the SMILES notation for 4-ethoxysulfonylbutane-1-sulfonic acid?
The canonical SMILES for 4-ethoxysulfonylbutane-1-sulfonic acid is CCOS(=O)(=O)CCCCS(=O)(=O)O.
What is the InChIKey of 4-ethoxysulfonylbutane-1-sulfonic acid?
The InChIKey is AWLIBXBZIZSTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O6S2/c1-2-12-14(10,11)6-4-3-5-13(7,8)9/h2-6H2,1H3,(H,7,8,9).
What are the key properties of 4-ethoxysulfonylbutane-1-sulfonic acid?
4-ethoxysulfonylbutane-1-sulfonic acid has a molecular weight of 246.31 g/mol, XLogP of 0.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxysulfonylbutane-1-sulfonic acid is sourced from PubChem (CID 123377726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).