1-(4-methylphenyl)propyl hydrogen sulfite

C10H14O3S — CID 175051179

IUPAC1-(4-methylphenyl)propyl hydrogen sulfite
SMILESCCC(OS(=O)O)c1ccc(C)cc1
InChIInChI=1S/C10H14O3S/c1-3-10(13-14(11)12)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3,(H,11,12)
InChIKeyXALGOPXDTXMZGX-UHFFFAOYSA-N
MW214.29 g/mol
LogP2.60
Rot. Bonds4

About 1-(4-methylphenyl)propyl hydrogen sulfite

1-(4-methylphenyl)propyl hydrogen sulfite (PubChem CID 175051179) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is 1-(4-methylphenyl)propyl hydrogen sulfite.

Molecular Properties

Compound Name1-(4-methylphenyl)propyl hydrogen sulfite
PubChem CID175051179
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name1-(4-methylphenyl)propyl hydrogen sulfite
SMILESCCC(OS(=O)O)c1ccc(C)cc1
InChIInChI=1S/C10H14O3S/c1-3-10(13-14(11)12)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3,(H,11,12)
InChIKeyXALGOPXDTXMZGX-UHFFFAOYSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(4-methylphenyl)propyl hydrogen sulfite?
The IUPAC name of 1-(4-methylphenyl)propyl hydrogen sulfite (CID 175051179) is 1-(4-methylphenyl)propyl hydrogen sulfite.
What is the SMILES notation for 1-(4-methylphenyl)propyl hydrogen sulfite?
The canonical SMILES for 1-(4-methylphenyl)propyl hydrogen sulfite is CCC(OS(=O)O)c1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)propyl hydrogen sulfite?
The InChIKey is XALGOPXDTXMZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-3-10(13-14(11)12)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3,(H,11,12).
What are the key properties of 1-(4-methylphenyl)propyl hydrogen sulfite?
1-(4-methylphenyl)propyl hydrogen sulfite has a molecular weight of 214.29 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)propyl hydrogen sulfite is sourced from PubChem (CID 175051179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).