propan-2-yl azulene-1-sulfonate

C13H14O3S — CID 154190789

IUPACpropan-2-yl azulene-1-sulfonate
SMILESCC(C)OS(=O)(=O)c1ccc2cccccc1-2
InChIInChI=1S/C13H14O3S/c1-10(2)16-17(14,15)13-9-8-11-6-4-3-5-7-12(11)13/h3-10H,1-2H3
InChIKeyXPHJYMIUOKMPLC-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.91
Rot. Bonds3

About propan-2-yl azulene-1-sulfonate

propan-2-yl azulene-1-sulfonate (PubChem CID 154190789) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is propan-2-yl azulene-1-sulfonate.

Molecular Properties

Compound Namepropan-2-yl azulene-1-sulfonate
PubChem CID154190789
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Namepropan-2-yl azulene-1-sulfonate
SMILESCC(C)OS(=O)(=O)c1ccc2cccccc1-2
InChIInChI=1S/C13H14O3S/c1-10(2)16-17(14,15)13-9-8-11-6-4-3-5-7-12(11)13/h3-10H,1-2H3
InChIKeyXPHJYMIUOKMPLC-UHFFFAOYSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 173410069
CID 173410069
azulene-1-sulfonic acid
CID 159727462
phenyl 2-(4-tert-butylphenyl)benzenesulfonate
CID 162180736
imino-methyl-oxo-(2-phenylphenyl)-λ6-sulfane
CID 162404688
2-(4-phenylphenyl)benzenesulfonic acid
CID 19793885
disodium;bis(azulen-1-ylsulfonyl) (2S)-2-aminopentanedioate;hydride
CID 174444593
propan-2-yl 4-methyl-2,3-di(propan-2-yl)benzenesulfonate
CID 174587587
N,N-dimethyl-2-phenylbenzenesulfonamide
CID 19014102
methyl-(2-phenylphenyl)sulfonylazanide
CID 59280748
N-[(2S)-1-methoxypropan-2-yl]-2-phenylbenzenesulfonamide
CID 39977591
propan-2-yl 2-fluoro-4-methylbenzenesulfonate
CID 174600563
chromium(6+);hexakis(octalene-1-sulfonate)
CID 157485438

Frequently Asked Questions

What is the IUPAC name of propan-2-yl azulene-1-sulfonate?
The IUPAC name of propan-2-yl azulene-1-sulfonate (CID 154190789) is propan-2-yl azulene-1-sulfonate.
What is the SMILES notation for propan-2-yl azulene-1-sulfonate?
The canonical SMILES for propan-2-yl azulene-1-sulfonate is CC(C)OS(=O)(=O)c1ccc2cccccc1-2.
What is the InChIKey of propan-2-yl azulene-1-sulfonate?
The InChIKey is XPHJYMIUOKMPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-10(2)16-17(14,15)13-9-8-11-6-4-3-5-7-12(11)13/h3-10H,1-2H3.
What are the key properties of propan-2-yl azulene-1-sulfonate?
propan-2-yl azulene-1-sulfonate has a molecular weight of 250.32 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl azulene-1-sulfonate is sourced from PubChem (CID 154190789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).