1-tert-butylazulene-5,7-disulfonic acid

C14H16O6S2 — CID 151297693

IUPAC1-tert-butylazulene-5,7-disulfonic acid
SMILESCC(C)(C)c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)cc1-2
InChIInChI=1S/C14H16O6S2/c1-14(2,3)13-5-4-9-6-10(21(15,16)17)7-11(8-12(9)13)22(18,19)20/h4-8H,1-3H3,(H,15,16,17)(H,18,19,20)
InChIKeyOBTGULLKZCWWGR-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.58
Rot. Bonds2

About 1-tert-butylazulene-5,7-disulfonic acid

1-tert-butylazulene-5,7-disulfonic acid (PubChem CID 151297693) has the molecular formula C14H16O6S2 and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-tert-butylazulene-5,7-disulfonic acid.

Molecular Properties

Compound Name1-tert-butylazulene-5,7-disulfonic acid
PubChem CID151297693
Molecular FormulaC14H16O6S2
Molecular Weight344.41 g/mol
Exact Mass344.04
IUPAC Name1-tert-butylazulene-5,7-disulfonic acid
SMILESCC(C)(C)c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)cc1-2
InChIInChI=1S/C14H16O6S2/c1-14(2,3)13-5-4-9-6-10(21(15,16)17)7-11(8-12(9)13)22(18,19)20/h4-8H,1-3H3,(H,15,16,17)(H,18,19,20)
InChIKeyOBTGULLKZCWWGR-UHFFFAOYSA-N
XLogP2.58
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylazulene-5,7-disulfonic acid?
The IUPAC name of 1-tert-butylazulene-5,7-disulfonic acid (CID 151297693) is 1-tert-butylazulene-5,7-disulfonic acid.
What is the SMILES notation for 1-tert-butylazulene-5,7-disulfonic acid?
The canonical SMILES for 1-tert-butylazulene-5,7-disulfonic acid is CC(C)(C)c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)cc1-2.
What is the InChIKey of 1-tert-butylazulene-5,7-disulfonic acid?
The InChIKey is OBTGULLKZCWWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6S2/c1-14(2,3)13-5-4-9-6-10(21(15,16)17)7-11(8-12(9)13)22(18,19)20/h4-8H,1-3H3,(H,15,16,17)(H,18,19,20).
What are the key properties of 1-tert-butylazulene-5,7-disulfonic acid?
1-tert-butylazulene-5,7-disulfonic acid has a molecular weight of 344.41 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylazulene-5,7-disulfonic acid is sourced from PubChem (CID 151297693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).