(4-pentylphenyl) hydrogen sulfite

C11H16O3S — CID 57203177

IUPAC(4-pentylphenyl) hydrogen sulfite
SMILESCCCCCc1ccc(OS(=O)O)cc1
InChIInChI=1S/C11H16O3S/c1-2-3-4-5-10-6-8-11(9-7-10)14-15(12)13/h6-9H,2-5H2,1H3,(H,12,13)
InChIKeyGWEWYQYQCMTVMB-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.93
Rot. Bonds6

About (4-pentylphenyl) hydrogen sulfite

(4-pentylphenyl) hydrogen sulfite (PubChem CID 57203177) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is (4-pentylphenyl) hydrogen sulfite.

Molecular Properties

Compound Name(4-pentylphenyl) hydrogen sulfite
PubChem CID57203177
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name(4-pentylphenyl) hydrogen sulfite
SMILESCCCCCc1ccc(OS(=O)O)cc1
InChIInChI=1S/C11H16O3S/c1-2-3-4-5-10-6-8-11(9-7-10)14-15(12)13/h6-9H,2-5H2,1H3,(H,12,13)
InChIKeyGWEWYQYQCMTVMB-UHFFFAOYSA-N
XLogP2.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-pentylphenyl) hydrogen 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-octadecylphenyl) hydrogen sulfite
CID 66609171
(4-decylphenyl) sulfite
CID 57132497
(4-heptadecylphenyl) sulfite
CID 66608817
lithium (4-dodecylphenyl) sulfite
CID 175083006
potassium;hydride;(4-pentadecylphenyl) sulfite
CID 174478368
(4-pentylphenyl)methanesulfinic acid
CID 174364743
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
(4-decylphenyl) acetate
CID 57064765
1-[1-[1-[1-[1-[1-(4-nonylphenoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl hydrogen sulfite
CID 175684773
bis(4-pentylphenyl) sulfate
CID 69378529
(4-octylphenoxy)-oxophosphanium
CID 123939155
sodium;hydrogen sulfite;4-nonylphenol
CID 174890195

Frequently Asked Questions

What is the IUPAC name of (4-pentylphenyl) hydrogen sulfite?
The IUPAC name of (4-pentylphenyl) hydrogen sulfite (CID 57203177) is (4-pentylphenyl) hydrogen sulfite.
What is the SMILES notation for (4-pentylphenyl) hydrogen sulfite?
The canonical SMILES for (4-pentylphenyl) hydrogen sulfite is CCCCCc1ccc(OS(=O)O)cc1.
What is the InChIKey of (4-pentylphenyl) hydrogen sulfite?
The InChIKey is GWEWYQYQCMTVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-2-3-4-5-10-6-8-11(9-7-10)14-15(12)13/h6-9H,2-5H2,1H3,(H,12,13).
What are the key properties of (4-pentylphenyl) hydrogen sulfite?
(4-pentylphenyl) hydrogen sulfite has a molecular weight of 228.31 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylphenyl) hydrogen sulfite is sourced from PubChem (CID 57203177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).