7-(7-sulfoheptoxy)heptane-1-sulfonic acid

C14H30O7S2 — CID 56978821

IUPAC7-(7-sulfoheptoxy)heptane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCCOCCCCCCCS(=O)(=O)O
InChIInChI=1S/C14H30O7S2/c15-22(16,17)13-9-5-1-3-7-11-21-12-8-4-2-6-10-14-23(18,19)20/h1-14H2,(H,15,16,17)(H,18,19,20)
InChIKeyZLRHFOYTWLJLDB-UHFFFAOYSA-N
MW374.52 g/mol
LogP2.68
Rot. Bonds16

About 7-(7-sulfoheptoxy)heptane-1-sulfonic acid

7-(7-sulfoheptoxy)heptane-1-sulfonic acid (PubChem CID 56978821) has the molecular formula C14H30O7S2 and a molecular weight of 374.52 g/mol. Its IUPAC name is 7-(7-sulfoheptoxy)heptane-1-sulfonic acid.

Molecular Properties

Compound Name7-(7-sulfoheptoxy)heptane-1-sulfonic acid
PubChem CID56978821
Molecular FormulaC14H30O7S2
Molecular Weight374.52 g/mol
Exact Mass374.14
IUPAC Name7-(7-sulfoheptoxy)heptane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCCOCCCCCCCS(=O)(=O)O
InChIInChI=1S/C14H30O7S2/c15-22(16,17)13-9-5-1-3-7-11-21-12-8-4-2-6-10-14-23(18,19)20/h1-14H2,(H,15,16,17)(H,18,19,20)
InChIKeyZLRHFOYTWLJLDB-UHFFFAOYSA-N
XLogP2.68
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 52.68
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 7-(7-sulfoheptoxy)heptane-1-sulfonic acid?
The IUPAC name of 7-(7-sulfoheptoxy)heptane-1-sulfonic acid (CID 56978821) is 7-(7-sulfoheptoxy)heptane-1-sulfonic acid.
What is the SMILES notation for 7-(7-sulfoheptoxy)heptane-1-sulfonic acid?
The canonical SMILES for 7-(7-sulfoheptoxy)heptane-1-sulfonic acid is O=S(=O)(O)CCCCCCCOCCCCCCCS(=O)(=O)O.
What is the InChIKey of 7-(7-sulfoheptoxy)heptane-1-sulfonic acid?
The InChIKey is ZLRHFOYTWLJLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O7S2/c15-22(16,17)13-9-5-1-3-7-11-21-12-8-4-2-6-10-14-23(18,19)20/h1-14H2,(H,15,16,17)(H,18,19,20).
What are the key properties of 7-(7-sulfoheptoxy)heptane-1-sulfonic acid?
7-(7-sulfoheptoxy)heptane-1-sulfonic acid has a molecular weight of 374.52 g/mol, XLogP of 2.68, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-sulfoheptoxy)heptane-1-sulfonic acid is sourced from PubChem (CID 56978821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).