(2-octylnaphthalen-1-yl) hydrogen sulfite

C18H24O3S — CID 155147504

IUPAC(2-octylnaphthalen-1-yl) hydrogen sulfite
SMILESCCCCCCCCc1ccc2ccccc2c1OS(=O)O
InChIInChI=1S/C18H24O3S/c1-2-3-4-5-6-7-11-16-14-13-15-10-8-9-12-17(15)18(16)21-22(19)20/h8-10,12-14H,2-7,11H2,1H3,(H,19,20)
InChIKeyVCBIHHHLZRIHED-UHFFFAOYSA-N
MW320.45 g/mol
LogP5.26
Rot. Bonds9

About (2-octylnaphthalen-1-yl) hydrogen sulfite

(2-octylnaphthalen-1-yl) hydrogen sulfite (PubChem CID 155147504) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is (2-octylnaphthalen-1-yl) hydrogen sulfite.

Molecular Properties

Compound Name(2-octylnaphthalen-1-yl) hydrogen sulfite
PubChem CID155147504
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Name(2-octylnaphthalen-1-yl) hydrogen sulfite
SMILESCCCCCCCCc1ccc2ccccc2c1OS(=O)O
InChIInChI=1S/C18H24O3S/c1-2-3-4-5-6-7-11-16-14-13-15-10-8-9-12-17(15)18(16)21-22(19)20/h8-10,12-14H,2-7,11H2,1H3,(H,19,20)
InChIKeyVCBIHHHLZRIHED-UHFFFAOYSA-N
XLogP5.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.45
LogP ≤ 55.26
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 (2-octylnaphthalen-1-yl) 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

tris(2-octadecylnaphthalen-1-yl) phosphate
CID 139785035
[2,3,4-tri(nonyl)phenyl] hydrogen sulfite
CID 154149359
(2-octylphenyl) hydrogen sulfite
CID 21399380
2-undecylnaphthalen-1-ol
CID 139729579
2-hexadecylnaphthalen-1-amine
CID 57354886
1-tetradecylnaphthalene
CID 14402128
1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene
CID 157140020
1,2-didecylnaphthalene
CID 22410831
2-decyl-1-methylnaphthalene
CID 154261310
1,2-di(icosyl)naphthalene
CID 90782201
(2-hydroxynaphthalen-1-yl) hydrogen sulfite
CID 57100995
2-hexadecylnaphthalene-1-carbaldehyde
CID 141208229

Frequently Asked Questions

What is the IUPAC name of (2-octylnaphthalen-1-yl) hydrogen sulfite?
The IUPAC name of (2-octylnaphthalen-1-yl) hydrogen sulfite (CID 155147504) is (2-octylnaphthalen-1-yl) hydrogen sulfite.
What is the SMILES notation for (2-octylnaphthalen-1-yl) hydrogen sulfite?
The canonical SMILES for (2-octylnaphthalen-1-yl) hydrogen sulfite is CCCCCCCCc1ccc2ccccc2c1OS(=O)O.
What is the InChIKey of (2-octylnaphthalen-1-yl) hydrogen sulfite?
The InChIKey is VCBIHHHLZRIHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3S/c1-2-3-4-5-6-7-11-16-14-13-15-10-8-9-12-17(15)18(16)21-22(19)20/h8-10,12-14H,2-7,11H2,1H3,(H,19,20).
What are the key properties of (2-octylnaphthalen-1-yl) hydrogen sulfite?
(2-octylnaphthalen-1-yl) hydrogen sulfite has a molecular weight of 320.45 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-octylnaphthalen-1-yl) hydrogen sulfite is sourced from PubChem (CID 155147504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).