methoxy(naphthalen-1-yl)methanesulfinic acid

C12H12O3S — CID 68566933

IUPACmethoxy(naphthalen-1-yl)methanesulfinic acid
SMILESCOC(c1cccc2ccccc12)S(=O)O
InChIInChI=1S/C12H12O3S/c1-15-12(16(13)14)11-8-4-6-9-5-2-3-7-10(9)11/h2-8,12H,1H3,(H,13,14)
InChIKeyWIMCAJBATVAZEK-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.71
Rot. Bonds3

About methoxy(naphthalen-1-yl)methanesulfinic acid

methoxy(naphthalen-1-yl)methanesulfinic acid (PubChem CID 68566933) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is methoxy(naphthalen-1-yl)methanesulfinic acid.

Molecular Properties

Compound Namemethoxy(naphthalen-1-yl)methanesulfinic acid
PubChem CID68566933
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Namemethoxy(naphthalen-1-yl)methanesulfinic acid
SMILESCOC(c1cccc2ccccc12)S(=O)O
InChIInChI=1S/C12H12O3S/c1-15-12(16(13)14)11-8-4-6-9-5-2-3-7-10(9)11/h2-8,12H,1H3,(H,13,14)
InChIKeyWIMCAJBATVAZEK-UHFFFAOYSA-N
XLogP2.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[hydroxy(naphthalen-1-yl)methyl] hydrogen sulfite
CID 174247973
3-methoxy-2-naphthalen-1-ylpropanoic acid
CID 84752957
[(1R)-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]azanium
CID 7315729
(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897
methyl (2S)-2-amino-2-naphthalen-1-ylacetate;hydrochloride
CID 171212058
naphthalen-1-yl(sulfinooxysulfonyl)methanesulfonic acid
CID 174385765
methyl 2-hydroxy-3-naphthalen-1-ylbutanoate
CID 66289635
methyl 3-amino-2-naphthalen-1-ylpropanoate;hydrochloride
CID 19963460
methyl 2-(dimethylamino)-2-naphthalen-1-ylacetate
CID 116857163
methyl 3,3,3-trichloro-2-naphthalen-1-ylpropanoate
CID 174899487
dihydroxy(oxo)phosphanium;1-propan-2-ylnaphthalene
CID 68581235
1-propan-2-ylnaphthalene;sulfuric acid
CID 70424781

Frequently Asked Questions

What is the IUPAC name of methoxy(naphthalen-1-yl)methanesulfinic acid?
The IUPAC name of methoxy(naphthalen-1-yl)methanesulfinic acid (CID 68566933) is methoxy(naphthalen-1-yl)methanesulfinic acid.
What is the SMILES notation for methoxy(naphthalen-1-yl)methanesulfinic acid?
The canonical SMILES for methoxy(naphthalen-1-yl)methanesulfinic acid is COC(c1cccc2ccccc12)S(=O)O.
What is the InChIKey of methoxy(naphthalen-1-yl)methanesulfinic acid?
The InChIKey is WIMCAJBATVAZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c1-15-12(16(13)14)11-8-4-6-9-5-2-3-7-10(9)11/h2-8,12H,1H3,(H,13,14).
What are the key properties of methoxy(naphthalen-1-yl)methanesulfinic acid?
methoxy(naphthalen-1-yl)methanesulfinic acid has a molecular weight of 236.29 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy(naphthalen-1-yl)methanesulfinic acid is sourced from PubChem (CID 68566933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).