4-(4-sulfobutoxy)butane-1-sulfonic acid

C8H18O7S2 — CID 12856218

IUPAC4-(4-sulfobutoxy)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCOCCCCS(=O)(=O)O
InChIInChI=1S/C8H18O7S2/c9-16(10,11)7-3-1-5-15-6-2-4-8-17(12,13)14/h1-8H2,(H,9,10,11)(H,12,13,14)
InChIKeyNZAQRZWBQUIBSF-UHFFFAOYSA-N
MW290.36 g/mol
LogP0.34
Rot. Bonds10

About 4-(4-sulfobutoxy)butane-1-sulfonic acid

4-(4-sulfobutoxy)butane-1-sulfonic acid (PubChem CID 12856218) has the molecular formula C8H18O7S2 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-(4-sulfobutoxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(4-sulfobutoxy)butane-1-sulfonic acid
PubChem CID12856218
Molecular FormulaC8H18O7S2
Molecular Weight290.36 g/mol
Exact Mass290.05
IUPAC Name4-(4-sulfobutoxy)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCOCCCCS(=O)(=O)O
InChIInChI=1S/C8H18O7S2/c9-16(10,11)7-3-1-5-15-6-2-4-8-17(12,13)14/h1-8H2,(H,9,10,11)(H,12,13,14)
InChIKeyNZAQRZWBQUIBSF-UHFFFAOYSA-N
XLogP0.34
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-(4-sulfobutoxy)butane-1-sulfonic acid?
The IUPAC name of 4-(4-sulfobutoxy)butane-1-sulfonic acid (CID 12856218) is 4-(4-sulfobutoxy)butane-1-sulfonic acid.
What is the SMILES notation for 4-(4-sulfobutoxy)butane-1-sulfonic acid?
The canonical SMILES for 4-(4-sulfobutoxy)butane-1-sulfonic acid is O=S(=O)(O)CCCCOCCCCS(=O)(=O)O.
What is the InChIKey of 4-(4-sulfobutoxy)butane-1-sulfonic acid?
The InChIKey is NZAQRZWBQUIBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O7S2/c9-16(10,11)7-3-1-5-15-6-2-4-8-17(12,13)14/h1-8H2,(H,9,10,11)(H,12,13,14).
What are the key properties of 4-(4-sulfobutoxy)butane-1-sulfonic acid?
4-(4-sulfobutoxy)butane-1-sulfonic acid has a molecular weight of 290.36 g/mol, XLogP of 0.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-sulfobutoxy)butane-1-sulfonic acid is sourced from PubChem (CID 12856218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).