azulen-6-ylmethanesulfonic acid

C11H10O3S — CID 150416907

IUPACazulen-6-ylmethanesulfonic acid
SMILESO=S(=O)(O)Cc1ccc2cccc-2cc1
InChIInChI=1S/C11H10O3S/c12-15(13,14)8-9-4-6-10-2-1-3-11(10)7-5-9/h1-7H,8H2,(H,12,13,14)
InChIKeyHGYZTLCYCKIWFS-UHFFFAOYSA-N
MW222.27 g/mol
LogP2.18
Rot. Bonds2

About azulen-6-ylmethanesulfonic acid

azulen-6-ylmethanesulfonic acid (PubChem CID 150416907) has the molecular formula C11H10O3S and a molecular weight of 222.27 g/mol. Its IUPAC name is azulen-6-ylmethanesulfonic acid.

Molecular Properties

Compound Nameazulen-6-ylmethanesulfonic acid
PubChem CID150416907
Molecular FormulaC11H10O3S
Molecular Weight222.27 g/mol
Exact Mass222.04
IUPAC Nameazulen-6-ylmethanesulfonic acid
SMILESO=S(=O)(O)Cc1ccc2cccc-2cc1
InChIInChI=1S/C11H10O3S/c12-15(13,14)8-9-4-6-10-2-1-3-11(10)7-5-9/h1-7H,8H2,(H,12,13,14)
InChIKeyHGYZTLCYCKIWFS-UHFFFAOYSA-N
XLogP2.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of azulen-6-ylmethanesulfonic acid?
The IUPAC name of azulen-6-ylmethanesulfonic acid (CID 150416907) is azulen-6-ylmethanesulfonic acid.
What is the SMILES notation for azulen-6-ylmethanesulfonic acid?
The canonical SMILES for azulen-6-ylmethanesulfonic acid is O=S(=O)(O)Cc1ccc2cccc-2cc1.
What is the InChIKey of azulen-6-ylmethanesulfonic acid?
The InChIKey is HGYZTLCYCKIWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S/c12-15(13,14)8-9-4-6-10-2-1-3-11(10)7-5-9/h1-7H,8H2,(H,12,13,14).
What are the key properties of azulen-6-ylmethanesulfonic acid?
azulen-6-ylmethanesulfonic acid has a molecular weight of 222.27 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azulen-6-ylmethanesulfonic acid is sourced from PubChem (CID 150416907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).