2-(6-methoxy-3,4-dihydronaphthalen-2-yl)benzenesulfinic acid

C17H16O3S — CID 163478631

IUPAC2-(6-methoxy-3,4-dihydronaphthalen-2-yl)benzenesulfinic acid
SMILESCOc1ccc2c(c1)CCC(c1ccccc1S(=O)O)=C2
InChIInChI=1S/C17H16O3S/c1-20-15-9-8-12-10-14(7-6-13(12)11-15)16-4-2-3-5-17(16)21(18)19/h2-5,8-11H,6-7H2,1H3,(H,18,19)
InChIKeyCCQHBKMVGJAPHK-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.76
Rot. Bonds3

About 2-(6-methoxy-3,4-dihydronaphthalen-2-yl)benzenesulfinic acid

2-(6-methoxy-3,4-dihydronaphthalen-2-yl)benzenesulfinic acid (PubChem CID 163478631) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-(6-methoxy-3,4-dihydronaphthalen-2-yl)benzenesulfinic acid.

Molecular Properties

Compound Name2-(6-methoxy-3,4-dihydronaphthalen-2-yl)benzenesulfinic acid
PubChem CID163478631
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name2-(6-methoxy-3,4-dihydronaphthalen-2-yl)benzenesulfinic acid
SMILESCOc1ccc2c(c1)CCC(c1ccccc1S(=O)O)=C2
InChIInChI=1S/C17H16O3S/c1-20-15-9-8-12-10-14(7-6-13(12)11-15)16-4-2-3-5-17(16)21(18)19/h2-5,8-11H,6-7H2,1H3,(H,18,19)
InChIKeyCCQHBKMVGJAPHK-UHFFFAOYSA-N
XLogP3.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethoxyphenyl)-7-methoxy-1,2-dihydronaphthalene
CID 57081453
3-(2-chloro-4-fluoro-3-methoxyphenyl)-7-methoxy-1,2-dihydronaphthalene
CID 54050552
7-methoxy-3-(trifluoromethyl)-1,2-dihydronaphthalene
CID 132552094
2-(6-methoxy-3,4-dihydronaphthalen-2-yl)propan-2-amine
CID 105471629
ethane;5-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
CID 90841573
7-[(2-methylpropan-2-yl)oxy]-3-phenyl-1,2-dihydronaphthalene
CID 150184900
2,6-dimethoxy-8,9-dihydro-7H-benzo[7]annulene
CID 143787705
(6-phenyl-7,8-dihydronaphthalen-2-yl) prop-2-enoate
CID 155221961
7-methoxy-3,4-dihydro-1H-naphthalen-2-one;sulfurous acid
CID 23025244
1-(6-methoxy-3,4-dihydronaphthalen-2-yl)ethylurea
CID 152747543
7-methoxy-3-(1-methoxypropyl)-1,2-dihydronaphthalene
CID 143846492
[(5E)-2-methoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl] trifluoromethanesulfonate
CID 155222030

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-3,4-dihydronaphthalen-2-yl)benzenesulfinic acid?
The IUPAC name of 2-(6-methoxy-3,4-dihydronaphthalen-2-yl)benzenesulfinic acid (CID 163478631) is 2-(6-methoxy-3,4-dihydronaphthalen-2-yl)benzenesulfinic acid.
What is the SMILES notation for 2-(6-methoxy-3,4-dihydronaphthalen-2-yl)benzenesulfinic acid?
The canonical SMILES for 2-(6-methoxy-3,4-dihydronaphthalen-2-yl)benzenesulfinic acid is COc1ccc2c(c1)CCC(c1ccccc1S(=O)O)=C2.
What is the InChIKey of 2-(6-methoxy-3,4-dihydronaphthalen-2-yl)benzenesulfinic acid?
The InChIKey is CCQHBKMVGJAPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-20-15-9-8-12-10-14(7-6-13(12)11-15)16-4-2-3-5-17(16)21(18)19/h2-5,8-11H,6-7H2,1H3,(H,18,19).
What are the key properties of 2-(6-methoxy-3,4-dihydronaphthalen-2-yl)benzenesulfinic acid?
2-(6-methoxy-3,4-dihydronaphthalen-2-yl)benzenesulfinic acid has a molecular weight of 300.38 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-3,4-dihydronaphthalen-2-yl)benzenesulfinic acid is sourced from PubChem (CID 163478631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).