6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene

C21H19ClO3S — CID 22907695

IUPAC6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene
SMILESCOc1ccc(C2=CC3(C=C2c2ccc(S(C)(=O)=O)cc2)CC3)cc1Cl
InChIInChI=1S/C21H19ClO3S/c1-25-20-8-5-15(11-19(20)22)18-13-21(9-10-21)12-17(18)14-3-6-16(7-4-14)26(2,23)24/h3-8,11-13H,9-10H2,1-2H3
InChIKeyWLFJJROWUATIOC-UHFFFAOYSA-N
MW386.90 g/mol
LogP5.01
Rot. Bonds4

About 6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene

6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene (PubChem CID 22907695) has the molecular formula C21H19ClO3S and a molecular weight of 386.90 g/mol. Its IUPAC name is 6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene.

Molecular Properties

Compound Name6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene
PubChem CID22907695
Molecular FormulaC21H19ClO3S
Molecular Weight386.90 g/mol
Exact Mass386.07
IUPAC Name6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene
SMILESCOc1ccc(C2=CC3(C=C2c2ccc(S(C)(=O)=O)cc2)CC3)cc1Cl
InChIInChI=1S/C21H19ClO3S/c1-25-20-8-5-15(11-19(20)22)18-13-21(9-10-21)12-17(18)14-3-6-16(7-4-14)26(2,23)24/h3-8,11-13H,9-10H2,1-2H3
InChIKeyWLFJJROWUATIOC-UHFFFAOYSA-N
XLogP5.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.90
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene?
The IUPAC name of 6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene (CID 22907695) is 6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene.
What is the SMILES notation for 6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene?
The canonical SMILES for 6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene is COc1ccc(C2=CC3(C=C2c2ccc(S(C)(=O)=O)cc2)CC3)cc1Cl.
What is the InChIKey of 6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene?
The InChIKey is WLFJJROWUATIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO3S/c1-25-20-8-5-15(11-19(20)22)18-13-21(9-10-21)12-17(18)14-3-6-16(7-4-14)26(2,23)24/h3-8,11-13H,9-10H2,1-2H3.
What are the key properties of 6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene?
6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene has a molecular weight of 386.90 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene is sourced from PubChem (CID 22907695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).