4-ethylsulfanylbutane-1-sulfonate

C6H13O3S2- — CID 140919022

IUPAC4-ethylsulfanylbutane-1-sulfonate
SMILESCCSCCCCS(=O)(=O)[O-]
InChIInChI=1S/C6H14O3S2/c1-2-10-5-3-4-6-11(7,8)9/h2-6H2,1H3,(H,7,8,9)/p-1
InChIKeySCHWBGAPMWOVQN-UHFFFAOYSA-M
MW197.30 g/mol
LogP1.06
Rot. Bonds6

About 4-ethylsulfanylbutane-1-sulfonate

4-ethylsulfanylbutane-1-sulfonate (PubChem CID 140919022) has the molecular formula C6H13O3S2- and a molecular weight of 197.30 g/mol. Its IUPAC name is 4-ethylsulfanylbutane-1-sulfonate.

Molecular Properties

Compound Name4-ethylsulfanylbutane-1-sulfonate
PubChem CID140919022
Molecular FormulaC6H13O3S2-
Molecular Weight197.30 g/mol
Exact Mass197.03
IUPAC Name4-ethylsulfanylbutane-1-sulfonate
SMILESCCSCCCCS(=O)(=O)[O-]
InChIInChI=1S/C6H14O3S2/c1-2-10-5-3-4-6-11(7,8)9/h2-6H2,1H3,(H,7,8,9)/p-1
InChIKeySCHWBGAPMWOVQN-UHFFFAOYSA-M
XLogP1.06
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-(4-sulfonatobutyldisulfanyl)butane-1-sulfonate
CID 71668597
undecane-1,11-disulfonate
CID 23618255
cesium hexane-1-sulfonate
CID 141317548
CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
silver pentadecane-1-sulfonate
CID 102573896
silver decane-1-sulfonate
CID 18615614
lithium butane-1-sulfonate
CID 23684871
sodium;pentane-1-sulfonate;hydrate
CID 23693099
tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741
aluminum tris(octadecane-1-sulfonate)
CID 158491370
sodium dodecane-1-sulfonate
CID 23665726

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanylbutane-1-sulfonate?
The IUPAC name of 4-ethylsulfanylbutane-1-sulfonate (CID 140919022) is 4-ethylsulfanylbutane-1-sulfonate.
What is the SMILES notation for 4-ethylsulfanylbutane-1-sulfonate?
The canonical SMILES for 4-ethylsulfanylbutane-1-sulfonate is CCSCCCCS(=O)(=O)[O-].
What is the InChIKey of 4-ethylsulfanylbutane-1-sulfonate?
The InChIKey is SCHWBGAPMWOVQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14O3S2/c1-2-10-5-3-4-6-11(7,8)9/h2-6H2,1H3,(H,7,8,9)/p-1.
What are the key properties of 4-ethylsulfanylbutane-1-sulfonate?
4-ethylsulfanylbutane-1-sulfonate has a molecular weight of 197.30 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanylbutane-1-sulfonate is sourced from PubChem (CID 140919022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).