5-[4-(methoxymethyl)phenyl]-6-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene

C22H22O3S — CID 22909325

IUPAC5-[4-(methoxymethyl)phenyl]-6-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene
SMILESCOCc1ccc(C2=CC3(C=C2c2ccc(S(C)(=O)=O)cc2)CC3)cc1
InChIInChI=1S/C22H22O3S/c1-25-15-16-3-5-17(6-4-16)20-13-22(11-12-22)14-21(20)18-7-9-19(10-8-18)26(2,23)24/h3-10,13-14H,11-12,15H2,1-2H3
InChIKeyQVRWOLIYSLIKJL-UHFFFAOYSA-N
MW366.48 g/mol
LogP4.50
Rot. Bonds5

About 5-[4-(methoxymethyl)phenyl]-6-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene

5-[4-(methoxymethyl)phenyl]-6-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene (PubChem CID 22909325) has the molecular formula C22H22O3S and a molecular weight of 366.48 g/mol. Its IUPAC name is 5-[4-(methoxymethyl)phenyl]-6-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene.

Molecular Properties

Compound Name5-[4-(methoxymethyl)phenyl]-6-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene
PubChem CID22909325
Molecular FormulaC22H22O3S
Molecular Weight366.48 g/mol
Exact Mass366.13
IUPAC Name5-[4-(methoxymethyl)phenyl]-6-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene
SMILESCOCc1ccc(C2=CC3(C=C2c2ccc(S(C)(=O)=O)cc2)CC3)cc1
InChIInChI=1S/C22H22O3S/c1-25-15-16-3-5-17(6-4-16)20-13-22(11-12-22)14-21(20)18-7-9-19(10-8-18)26(2,23)24/h3-10,13-14H,11-12,15H2,1-2H3
InChIKeyQVRWOLIYSLIKJL-UHFFFAOYSA-N
XLogP4.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine
CID 22907457
5-[4-(methoxymethyl)phenyl]-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18933947
6-(3,4-dimethylphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene
CID 22907400
2-methylsulfanyl-5-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine
CID 22907473
6-[4-bromo-3-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene
CID 22907677
5-methyl-2-[2-(4-methylsulfonylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine
CID 22907575
4-[6-(4-chlorophenyl)spiro[2.4]hepta-4,6-dien-5-yl]benzenesulfonamide
CID 22907557
6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
CID 22907525
1-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-4-fluorobenzene
CID 23370580
4-(methoxymethyl)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 26957780
methane;1-(methoxymethyl)-4-methylbenzene
CID 158294039
2-[6-(4-methylsulfanylphenyl)spiro[3.4]octa-5,7-dien-7-yl]-5-methylsulfonylpyridine
CID 22907562

Frequently Asked Questions

What is the IUPAC name of 5-[4-(methoxymethyl)phenyl]-6-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene?
The IUPAC name of 5-[4-(methoxymethyl)phenyl]-6-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene (CID 22909325) is 5-[4-(methoxymethyl)phenyl]-6-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene.
What is the SMILES notation for 5-[4-(methoxymethyl)phenyl]-6-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene?
The canonical SMILES for 5-[4-(methoxymethyl)phenyl]-6-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene is COCc1ccc(C2=CC3(C=C2c2ccc(S(C)(=O)=O)cc2)CC3)cc1.
What is the InChIKey of 5-[4-(methoxymethyl)phenyl]-6-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene?
The InChIKey is QVRWOLIYSLIKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3S/c1-25-15-16-3-5-17(6-4-16)20-13-22(11-12-22)14-21(20)18-7-9-19(10-8-18)26(2,23)24/h3-10,13-14H,11-12,15H2,1-2H3.
What are the key properties of 5-[4-(methoxymethyl)phenyl]-6-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene?
5-[4-(methoxymethyl)phenyl]-6-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene has a molecular weight of 366.48 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(methoxymethyl)phenyl]-6-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene is sourced from PubChem (CID 22909325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).