hydrogen sulfite;3-phenylpropanal

C9H11O4S- — CID 175194079

IUPAChydrogen sulfite;3-phenylpropanal
SMILESO=CCCc1ccccc1.O=S([O-])O
InChIInChI=1S/C9H10O.H2O3S/c10-8-4-7-9-5-2-1-3-6-9;1-4(2)3/h1-3,5-6,8H,4,7H2;(H2,1,2,3)/p-1
InChIKeyOJBGVEJVIZKGEJ-UHFFFAOYSA-M
MW215.25 g/mol
LogP1.16
Rot. Bonds3

About hydrogen sulfite;3-phenylpropanal

hydrogen sulfite;3-phenylpropanal (PubChem CID 175194079) has the molecular formula C9H11O4S- and a molecular weight of 215.25 g/mol. Its IUPAC name is hydrogen sulfite;3-phenylpropanal.

Molecular Properties

Compound Namehydrogen sulfite;3-phenylpropanal
PubChem CID175194079
Molecular FormulaC9H11O4S-
Molecular Weight215.25 g/mol
Exact Mass215.04
IUPAC Namehydrogen sulfite;3-phenylpropanal
SMILESO=CCCc1ccccc1.O=S([O-])O
InChIInChI=1S/C9H10O.H2O3S/c10-8-4-7-9-5-2-1-3-6-9;1-4(2)3/h1-3,5-6,8H,4,7H2;(H2,1,2,3)/p-1
InChIKeyOJBGVEJVIZKGEJ-UHFFFAOYSA-M
XLogP1.16
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydrogen sulfite;3-phenylpropanal?
The IUPAC name of hydrogen sulfite;3-phenylpropanal (CID 175194079) is hydrogen sulfite;3-phenylpropanal.
What is the SMILES notation for hydrogen sulfite;3-phenylpropanal?
The canonical SMILES for hydrogen sulfite;3-phenylpropanal is O=CCCc1ccccc1.O=S([O-])O.
What is the InChIKey of hydrogen sulfite;3-phenylpropanal?
The InChIKey is OJBGVEJVIZKGEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O.H2O3S/c10-8-4-7-9-5-2-1-3-6-9;1-4(2)3/h1-3,5-6,8H,4,7H2;(H2,1,2,3)/p-1.
What are the key properties of hydrogen sulfite;3-phenylpropanal?
hydrogen sulfite;3-phenylpropanal has a molecular weight of 215.25 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfite;3-phenylpropanal is sourced from PubChem (CID 175194079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).