(4-decylphenyl) sulfite

C16H25O3S- — CID 57132497

IUPAC(4-decylphenyl) sulfite
SMILESCCCCCCCCCCc1ccc(OS(=O)[O-])cc1
InChIInChI=1S/C16H26O3S/c1-2-3-4-5-6-7-8-9-10-15-11-13-16(14-12-15)19-20(17)18/h11-14H,2-10H2,1H3,(H,17,18)/p-1
InChIKeyPLUCIYRTRZNNSI-UHFFFAOYSA-M
MW297.44 g/mol
LogP4.54
Rot. Bonds11

About (4-decylphenyl) sulfite

(4-decylphenyl) sulfite (PubChem CID 57132497) has the molecular formula C16H25O3S- and a molecular weight of 297.44 g/mol. Its IUPAC name is (4-decylphenyl) sulfite.

Molecular Properties

Compound Name(4-decylphenyl) sulfite
PubChem CID57132497
Molecular FormulaC16H25O3S-
Molecular Weight297.44 g/mol
Exact Mass297.15
IUPAC Name(4-decylphenyl) sulfite
SMILESCCCCCCCCCCc1ccc(OS(=O)[O-])cc1
InChIInChI=1S/C16H26O3S/c1-2-3-4-5-6-7-8-9-10-15-11-13-16(14-12-15)19-20(17)18/h11-14H,2-10H2,1H3,(H,17,18)/p-1
InChIKeyPLUCIYRTRZNNSI-UHFFFAOYSA-M
XLogP4.54
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-decylphenyl) sulfite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-heptadecylphenyl) sulfite
CID 66608817
lithium (4-dodecylphenyl) sulfite
CID 175083006
potassium;hydride;(4-pentadecylphenyl) sulfite
CID 174478368
(6-tridecylnaphthalen-2-yl) sulfite
CID 174869132
(4-octadecylphenyl) hydrogen sulfite
CID 66609171
(4-pentylphenyl) hydrogen sulfite
CID 57203177
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
sodium 4-octylbenzenesulfinate
CID 23714330
4-pentylbenzenesulfinate
CID 18761763
(4-octylphenoxy)-oxophosphanium
CID 123939155
sodium 4-pentylbenzenesulfinate
CID 23714332
sodium;hydrogen sulfite;4-nonylphenol
CID 174890195

Frequently Asked Questions

What is the IUPAC name of (4-decylphenyl) sulfite?
The IUPAC name of (4-decylphenyl) sulfite (CID 57132497) is (4-decylphenyl) sulfite.
What is the SMILES notation for (4-decylphenyl) sulfite?
The canonical SMILES for (4-decylphenyl) sulfite is CCCCCCCCCCc1ccc(OS(=O)[O-])cc1.
What is the InChIKey of (4-decylphenyl) sulfite?
The InChIKey is PLUCIYRTRZNNSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H26O3S/c1-2-3-4-5-6-7-8-9-10-15-11-13-16(14-12-15)19-20(17)18/h11-14H,2-10H2,1H3,(H,17,18)/p-1.
What are the key properties of (4-decylphenyl) sulfite?
(4-decylphenyl) sulfite has a molecular weight of 297.44 g/mol, XLogP of 4.54, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-decylphenyl) sulfite is sourced from PubChem (CID 57132497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).