(6-iodo-1,3-dimethylazulen-2-yl) methanesulfonate

C13H13IO3S — CID 21063111

IUPAC(6-iodo-1,3-dimethylazulen-2-yl) methanesulfonate
SMILESCc1c2ccc(I)ccc-2c(C)c1OS(C)(=O)=O
InChIInChI=1S/C13H13IO3S/c1-8-11-6-4-10(14)5-7-12(11)9(2)13(8)17-18(3,15)16/h4-7H,1-3H3
InChIKeyBIIUCDIHCDWRLD-UHFFFAOYSA-N
MW376.22 g/mol
LogP3.35
Rot. Bonds2

About (6-iodo-1,3-dimethylazulen-2-yl) methanesulfonate

(6-iodo-1,3-dimethylazulen-2-yl) methanesulfonate (PubChem CID 21063111) has the molecular formula C13H13IO3S and a molecular weight of 376.22 g/mol. Its IUPAC name is (6-iodo-1,3-dimethylazulen-2-yl) methanesulfonate.

Molecular Properties

Compound Name(6-iodo-1,3-dimethylazulen-2-yl) methanesulfonate
PubChem CID21063111
Molecular FormulaC13H13IO3S
Molecular Weight376.22 g/mol
Exact Mass375.96
IUPAC Name(6-iodo-1,3-dimethylazulen-2-yl) methanesulfonate
SMILESCc1c2ccc(I)ccc-2c(C)c1OS(C)(=O)=O
InChIInChI=1S/C13H13IO3S/c1-8-11-6-4-10(14)5-7-12(11)9(2)13(8)17-18(3,15)16/h4-7H,1-3H3
InChIKeyBIIUCDIHCDWRLD-UHFFFAOYSA-N
XLogP3.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-iodo-1,3-dimethylazulen-2-yl) methanesulfonate?
The IUPAC name of (6-iodo-1,3-dimethylazulen-2-yl) methanesulfonate (CID 21063111) is (6-iodo-1,3-dimethylazulen-2-yl) methanesulfonate.
What is the SMILES notation for (6-iodo-1,3-dimethylazulen-2-yl) methanesulfonate?
The canonical SMILES for (6-iodo-1,3-dimethylazulen-2-yl) methanesulfonate is Cc1c2ccc(I)ccc-2c(C)c1OS(C)(=O)=O.
What is the InChIKey of (6-iodo-1,3-dimethylazulen-2-yl) methanesulfonate?
The InChIKey is BIIUCDIHCDWRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IO3S/c1-8-11-6-4-10(14)5-7-12(11)9(2)13(8)17-18(3,15)16/h4-7H,1-3H3.
What are the key properties of (6-iodo-1,3-dimethylazulen-2-yl) methanesulfonate?
(6-iodo-1,3-dimethylazulen-2-yl) methanesulfonate has a molecular weight of 376.22 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-iodo-1,3-dimethylazulen-2-yl) methanesulfonate is sourced from PubChem (CID 21063111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).