2-(5-propan-2-ylazulen-1-yl)ethyl sulfite

C15H17O3S- — CID 139330419

IUPAC2-(5-propan-2-ylazulen-1-yl)ethyl sulfite
SMILESCC(C)c1cccc2c(CCOS(=O)[O-])ccc-2c1
InChIInChI=1S/C15H18O3S/c1-11(2)13-4-3-5-15-12(6-7-14(15)10-13)8-9-18-19(16)17/h3-7,10-11H,8-9H2,1-2H3,(H,16,17)/p-1
InChIKeyVNWZAEWHOKGPDF-UHFFFAOYSA-M
MW277.37 g/mol
LogP3.27
Rot. Bonds5

About 2-(5-propan-2-ylazulen-1-yl)ethyl sulfite

2-(5-propan-2-ylazulen-1-yl)ethyl sulfite (PubChem CID 139330419) has the molecular formula C15H17O3S- and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-(5-propan-2-ylazulen-1-yl)ethyl sulfite.

Molecular Properties

Compound Name2-(5-propan-2-ylazulen-1-yl)ethyl sulfite
PubChem CID139330419
Molecular FormulaC15H17O3S-
Molecular Weight277.37 g/mol
Exact Mass277.09
IUPAC Name2-(5-propan-2-ylazulen-1-yl)ethyl sulfite
SMILESCC(C)c1cccc2c(CCOS(=O)[O-])ccc-2c1
InChIInChI=1S/C15H18O3S/c1-11(2)13-4-3-5-15-12(6-7-14(15)10-13)8-9-18-19(16)17/h3-7,10-11H,8-9H2,1-2H3,(H,16,17)/p-1
InChIKeyVNWZAEWHOKGPDF-UHFFFAOYSA-M
XLogP3.27
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-propan-2-ylazulen-1-yl)ethyl sulfite?
The IUPAC name of 2-(5-propan-2-ylazulen-1-yl)ethyl sulfite (CID 139330419) is 2-(5-propan-2-ylazulen-1-yl)ethyl sulfite.
What is the SMILES notation for 2-(5-propan-2-ylazulen-1-yl)ethyl sulfite?
The canonical SMILES for 2-(5-propan-2-ylazulen-1-yl)ethyl sulfite is CC(C)c1cccc2c(CCOS(=O)[O-])ccc-2c1.
What is the InChIKey of 2-(5-propan-2-ylazulen-1-yl)ethyl sulfite?
The InChIKey is VNWZAEWHOKGPDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18O3S/c1-11(2)13-4-3-5-15-12(6-7-14(15)10-13)8-9-18-19(16)17/h3-7,10-11H,8-9H2,1-2H3,(H,16,17)/p-1.
What are the key properties of 2-(5-propan-2-ylazulen-1-yl)ethyl sulfite?
2-(5-propan-2-ylazulen-1-yl)ethyl sulfite has a molecular weight of 277.37 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-propan-2-ylazulen-1-yl)ethyl sulfite is sourced from PubChem (CID 139330419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).