7-sulfooxysulfanylheptanoic acid

C7H14O6S2 — CID 23326294

IUPAC7-sulfooxysulfanylheptanoic acid
SMILESO=C(O)CCCCCCSOS(=O)(=O)O
InChIInChI=1S/C7H14O6S2/c8-7(9)5-3-1-2-4-6-14-13-15(10,11)12/h1-6H2,(H,8,9)(H,10,11,12)
InChIKeyFFSSLAHLRUEQKB-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.49
Rot. Bonds9

About 7-sulfooxysulfanylheptanoic acid

7-sulfooxysulfanylheptanoic acid (PubChem CID 23326294) has the molecular formula C7H14O6S2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 7-sulfooxysulfanylheptanoic acid.

Molecular Properties

Compound Name7-sulfooxysulfanylheptanoic acid
PubChem CID23326294
Molecular FormulaC7H14O6S2
Molecular Weight258.32 g/mol
Exact Mass258.02
IUPAC Name7-sulfooxysulfanylheptanoic acid
SMILESO=C(O)CCCCCCSOS(=O)(=O)O
InChIInChI=1S/C7H14O6S2/c8-7(9)5-3-1-2-4-6-14-13-15(10,11)12/h1-6H2,(H,8,9)(H,10,11,12)
InChIKeyFFSSLAHLRUEQKB-UHFFFAOYSA-N
XLogP1.49
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.49
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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-sulfooxysulfanylheptanoic acid?
The IUPAC name of 7-sulfooxysulfanylheptanoic acid (CID 23326294) is 7-sulfooxysulfanylheptanoic acid.
What is the SMILES notation for 7-sulfooxysulfanylheptanoic acid?
The canonical SMILES for 7-sulfooxysulfanylheptanoic acid is O=C(O)CCCCCCSOS(=O)(=O)O.
What is the InChIKey of 7-sulfooxysulfanylheptanoic acid?
The InChIKey is FFSSLAHLRUEQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O6S2/c8-7(9)5-3-1-2-4-6-14-13-15(10,11)12/h1-6H2,(H,8,9)(H,10,11,12).
What are the key properties of 7-sulfooxysulfanylheptanoic acid?
7-sulfooxysulfanylheptanoic acid has a molecular weight of 258.32 g/mol, XLogP of 1.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-sulfooxysulfanylheptanoic acid is sourced from PubChem (CID 23326294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).