4-[5-(4-methoxyphenyl)spiro[2.4]hept-5-en-6-yl]benzenesulfinic acid

C20H20O3S — CID 10831030

IUPAC4-[5-(4-methoxyphenyl)spiro[2.4]hept-5-en-6-yl]benzenesulfinic acid
SMILESCOc1ccc(C2=C(c3ccc(S(=O)O)cc3)CC3(CC3)C2)cc1
InChIInChI=1S/C20H20O3S/c1-23-16-6-2-14(3-7-16)18-12-20(10-11-20)13-19(18)15-4-8-17(9-5-15)24(21)22/h2-9H,10-13H2,1H3,(H,21,22)
InChIKeyKOPBNVKANQTHTO-UHFFFAOYSA-N
MW340.44 g/mol
LogP4.76
Rot. Bonds4

About 4-[5-(4-methoxyphenyl)spiro[2.4]hept-5-en-6-yl]benzenesulfinic acid

4-[5-(4-methoxyphenyl)spiro[2.4]hept-5-en-6-yl]benzenesulfinic acid (PubChem CID 10831030) has the molecular formula C20H20O3S and a molecular weight of 340.44 g/mol. Its IUPAC name is 4-[5-(4-methoxyphenyl)spiro[2.4]hept-5-en-6-yl]benzenesulfinic acid.

Molecular Properties

Compound Name4-[5-(4-methoxyphenyl)spiro[2.4]hept-5-en-6-yl]benzenesulfinic acid
PubChem CID10831030
Molecular FormulaC20H20O3S
Molecular Weight340.44 g/mol
Exact Mass340.11
IUPAC Name4-[5-(4-methoxyphenyl)spiro[2.4]hept-5-en-6-yl]benzenesulfinic acid
SMILESCOc1ccc(C2=C(c3ccc(S(=O)O)cc3)CC3(CC3)C2)cc1
InChIInChI=1S/C20H20O3S/c1-23-16-6-2-14(3-7-16)18-12-20(10-11-20)13-19(18)15-4-8-17(9-5-15)24(21)22/h2-9H,10-13H2,1H3,(H,21,22)
InChIKeyKOPBNVKANQTHTO-UHFFFAOYSA-N
XLogP4.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 54.76
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

diphenylmethanol;4-methoxybenzenesulfinic acid
CID 70461534
5-[2-(4-methoxyphenyl)spiro[4.4]non-2-en-3-yl]-2-methylsulfonylpyridine
CID 18933942
1-methoxy-4-[2-(4-methoxyphenyl)cyclopropen-1-yl]benzene
CID 86037545
1-methoxy-4-(113C)methylsulfinylbenzene
CID 58500277
4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidine
CID 70035038
4-acetyloxybenzenesulfinic acid
CID 57096893
6-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18934035
(4-methoxyphenyl) 4-methoxybenzenesulfinate
CID 20694096
[1-[4-(4-methoxyphenyl)phenyl]cyclopropyl]carbamic acid
CID 121483236
ethane;4-(4-methoxyphenyl)phenol
CID 161219857
1-methoxy-4-[1-(sulfinoamino)prop-1-en-2-yl]benzene
CID 175080674
dimethyl 3-(4-methoxyphenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 10902346

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methoxyphenyl)spiro[2.4]hept-5-en-6-yl]benzenesulfinic acid?
The IUPAC name of 4-[5-(4-methoxyphenyl)spiro[2.4]hept-5-en-6-yl]benzenesulfinic acid (CID 10831030) is 4-[5-(4-methoxyphenyl)spiro[2.4]hept-5-en-6-yl]benzenesulfinic acid.
What is the SMILES notation for 4-[5-(4-methoxyphenyl)spiro[2.4]hept-5-en-6-yl]benzenesulfinic acid?
The canonical SMILES for 4-[5-(4-methoxyphenyl)spiro[2.4]hept-5-en-6-yl]benzenesulfinic acid is COc1ccc(C2=C(c3ccc(S(=O)O)cc3)CC3(CC3)C2)cc1.
What is the InChIKey of 4-[5-(4-methoxyphenyl)spiro[2.4]hept-5-en-6-yl]benzenesulfinic acid?
The InChIKey is KOPBNVKANQTHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3S/c1-23-16-6-2-14(3-7-16)18-12-20(10-11-20)13-19(18)15-4-8-17(9-5-15)24(21)22/h2-9H,10-13H2,1H3,(H,21,22).
What are the key properties of 4-[5-(4-methoxyphenyl)spiro[2.4]hept-5-en-6-yl]benzenesulfinic acid?
4-[5-(4-methoxyphenyl)spiro[2.4]hept-5-en-6-yl]benzenesulfinic acid has a molecular weight of 340.44 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methoxyphenyl)spiro[2.4]hept-5-en-6-yl]benzenesulfinic acid is sourced from PubChem (CID 10831030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).