4-butylnaphthalene-1-sulfinic acid

C14H16O2S — CID 53229958

IUPAC4-butylnaphthalene-1-sulfinic acid
SMILESCCCCc1ccc(S(=O)O)c2ccccc12
InChIInChI=1S/C14H16O2S/c1-2-3-6-11-9-10-14(17(15)16)13-8-5-4-7-12(11)13/h4-5,7-10H,2-3,6H2,1H3,(H,15,16)
InChIKeyQKSCNFIWWUHUFI-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.76
Rot. Bonds4

About 4-butylnaphthalene-1-sulfinic acid

4-butylnaphthalene-1-sulfinic acid (PubChem CID 53229958) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is 4-butylnaphthalene-1-sulfinic acid.

Molecular Properties

Compound Name4-butylnaphthalene-1-sulfinic acid
PubChem CID53229958
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name4-butylnaphthalene-1-sulfinic acid
SMILESCCCCc1ccc(S(=O)O)c2ccccc12
InChIInChI=1S/C14H16O2S/c1-2-3-6-11-9-10-14(17(15)16)13-8-5-4-7-12(11)13/h4-5,7-10H,2-3,6H2,1H3,(H,15,16)
InChIKeyQKSCNFIWWUHUFI-UHFFFAOYSA-N
XLogP3.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-butylnaphthalene-1-sulfinic acid 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

2-dodecylbenzenesulfinic acid
CID 15610301
1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene
CID 157140020
1-hexyl-4-propylnaphthalene
CID 173269452
(2-octylnaphthalen-1-yl) hydrogen sulfite
CID 155147504
4-butyl-N-methylnaphthalen-1-amine
CID 174691031
sodium 5-decylnaphthalene-1-sulfinate
CID 23706322
1-(4-hexylnaphthalen-1-yl)ethanone
CID 125472643
1-butylnaphthalene;ethane
CID 142087052
1-butyl-4-cyclohexylnaphthalene
CID 173269132
azane;1-butylnaphthalene;methane
CID 174691035
2-butyl-1-(2-butylnaphthalen-1-yl)naphthalene
CID 59129933
CID 159940559
CID 159940559

Frequently Asked Questions

What is the IUPAC name of 4-butylnaphthalene-1-sulfinic acid?
The IUPAC name of 4-butylnaphthalene-1-sulfinic acid (CID 53229958) is 4-butylnaphthalene-1-sulfinic acid.
What is the SMILES notation for 4-butylnaphthalene-1-sulfinic acid?
The canonical SMILES for 4-butylnaphthalene-1-sulfinic acid is CCCCc1ccc(S(=O)O)c2ccccc12.
What is the InChIKey of 4-butylnaphthalene-1-sulfinic acid?
The InChIKey is QKSCNFIWWUHUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c1-2-3-6-11-9-10-14(17(15)16)13-8-5-4-7-12(11)13/h4-5,7-10H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 4-butylnaphthalene-1-sulfinic acid?
4-butylnaphthalene-1-sulfinic acid has a molecular weight of 248.35 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylnaphthalene-1-sulfinic acid is sourced from PubChem (CID 53229958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).