7-methoxy-3,4-dihydro-1H-naphthalen-2-one;sulfurous acid

C11H14O5S — CID 23025244

IUPAC7-methoxy-3,4-dihydro-1H-naphthalen-2-one;sulfurous acid
SMILESCOc1ccc2c(c1)CC(=O)CC2.O=S(O)O
InChIInChI=1S/C11H12O2.H2O3S/c1-13-11-5-3-8-2-4-10(12)6-9(8)7-11;1-4(2)3/h3,5,7H,2,4,6H2,1H3;(H2,1,2,3)
InChIKeyWREQSWDRBJMNBN-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.43
Rot. Bonds1

About 7-methoxy-3,4-dihydro-1H-naphthalen-2-one;sulfurous acid

7-methoxy-3,4-dihydro-1H-naphthalen-2-one;sulfurous acid (PubChem CID 23025244) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is 7-methoxy-3,4-dihydro-1H-naphthalen-2-one;sulfurous acid.

Molecular Properties

Compound Name7-methoxy-3,4-dihydro-1H-naphthalen-2-one;sulfurous acid
PubChem CID23025244
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name7-methoxy-3,4-dihydro-1H-naphthalen-2-one;sulfurous acid
SMILESCOc1ccc2c(c1)CC(=O)CC2.O=S(O)O
InChIInChI=1S/C11H12O2.H2O3S/c1-13-11-5-3-8-2-4-10(12)6-9(8)7-11;1-4(2)3/h3,5,7H,2,4,6H2,1H3;(H2,1,2,3)
InChIKeyWREQSWDRBJMNBN-UHFFFAOYSA-N
XLogP1.43
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 115511146
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CID 135138136
8-methoxy-1,1-dimethyl-2,3,4,6-tetrahydro-1-benzosilocin-5-one
CID 134962237
5,6,12,13,19-pentamethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3,5,7,10,12,14,18,20-nonaene
CID 102106088
(3Z)-5-methoxy-3-(6-methoxy-2,3-dihydroinden-1-ylidene)-1,2-dihydroindene
CID 125266195
3-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;13-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine
CID 157372679
(2Z)-2-(6-methoxy-3,4-dihydro-1H-naphthalen-2-ylidene)acetic acid
CID 67377745
ethane;5-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
CID 90841573
6-[(7-oxo-6,8-dihydro-5H-naphthalen-2-yl)oxy]pyridine-3-carboxamide
CID 59750644
(2E)-2-hydroxyimino-6-methoxy-3,4-dihydronaphthalen-1-one
CID 6412519
6-bromo-7-methoxy-3,4-dihydro-1H-naphthalen-2-one
CID 77230927

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3,4-dihydro-1H-naphthalen-2-one;sulfurous acid?
The IUPAC name of 7-methoxy-3,4-dihydro-1H-naphthalen-2-one;sulfurous acid (CID 23025244) is 7-methoxy-3,4-dihydro-1H-naphthalen-2-one;sulfurous acid.
What is the SMILES notation for 7-methoxy-3,4-dihydro-1H-naphthalen-2-one;sulfurous acid?
The canonical SMILES for 7-methoxy-3,4-dihydro-1H-naphthalen-2-one;sulfurous acid is COc1ccc2c(c1)CC(=O)CC2.O=S(O)O.
What is the InChIKey of 7-methoxy-3,4-dihydro-1H-naphthalen-2-one;sulfurous acid?
The InChIKey is WREQSWDRBJMNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.H2O3S/c1-13-11-5-3-8-2-4-10(12)6-9(8)7-11;1-4(2)3/h3,5,7H,2,4,6H2,1H3;(H2,1,2,3).
What are the key properties of 7-methoxy-3,4-dihydro-1H-naphthalen-2-one;sulfurous acid?
7-methoxy-3,4-dihydro-1H-naphthalen-2-one;sulfurous acid has a molecular weight of 258.29 g/mol, XLogP of 1.43, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3,4-dihydro-1H-naphthalen-2-one;sulfurous acid is sourced from PubChem (CID 23025244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).