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

C21H17ClF2O3S — CID 22907600

IUPAC6-(3-chloro-4-methoxyphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
SMILESCOc1ccc(C2=CC3(C=C2c2ccc(S(=O)(=O)C(F)F)cc2)CC3)cc1Cl
InChIInChI=1S/C21H17ClF2O3S/c1-27-19-7-4-14(10-18(19)22)17-12-21(8-9-21)11-16(17)13-2-5-15(6-3-13)28(25,26)20(23)24/h2-7,10-12,20H,8-9H2,1H3
InChIKeyJPFVSGHSKGAGCO-UHFFFAOYSA-N
MW422.88 g/mol
LogP5.61
Rot. Bonds5

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

6-(3-chloro-4-methoxyphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene (PubChem CID 22907600) has the molecular formula C21H17ClF2O3S and a molecular weight of 422.88 g/mol. Its IUPAC name is 6-(3-chloro-4-methoxyphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene.

Molecular Properties

Compound Name6-(3-chloro-4-methoxyphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
PubChem CID22907600
Molecular FormulaC21H17ClF2O3S
Molecular Weight422.88 g/mol
Exact Mass422.06
IUPAC Name6-(3-chloro-4-methoxyphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
SMILESCOc1ccc(C2=CC3(C=C2c2ccc(S(=O)(=O)C(F)F)cc2)CC3)cc1Cl
InChIInChI=1S/C21H17ClF2O3S/c1-27-19-7-4-14(10-18(19)22)17-12-21(8-9-21)11-16(17)13-2-5-15(6-3-13)28(25,26)20(23)24/h2-7,10-12,20H,8-9H2,1H3
InChIKeyJPFVSGHSKGAGCO-UHFFFAOYSA-N
XLogP5.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.88
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Chloro-4-[2-(4-methanesulfonyl-phenyl)-cyclopent-1-enyl]-1-methoxy-benzene
CID 9947111
4-[2-(3-Chloro-4-methoxy-phenyl)-cyclopent-1-enyl]-benzenesulfonamide
CID 10021647
1-(3-Chloro-4-methoxyphenyl)-4,5-difluoro-2-[4-(methylsulfonyl)phenyl]benzene
CID 10716420
5-(3,5-Dichloro-4-methoxy-phenyl)-6-(4-methanesulfonyl-phenyl)-spiro[2.4]hept-5-ene
CID 9823594
4-(6-(3-Chloro-4-methoxyphenyl)spiro(2.4)hept-5-en-5-yl)benzenesulfonamide
CID 9843356
5-(3-Chloro-4-methoxy-phenyl)-6-(4-methanesulfonyl-phenyl)-spiro[2.4]hept-5-ene
CID 10157135
5-(3-Fluoro-4-methoxy-phenyl)-6-(4-methanesulfonyl-phenyl)-spiro[2.4]hept-5-ene
CID 10571335
4-[6-(3,5-Dichloro-4-methoxy-phenyl)-spiro[2.4]hept-5-en-5-yl]-benzenesulfonamide
CID 10574324
6-[4-(Methylsulfonyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-ene
CID 10597571
5-(3-Chloro-4-methoxy-phenyl)-6-(4-methanesulfonyl-phenyl)-spiro[2.4]hepta-4,6-diene
CID 22907695
4-[2-(3,5-Dichloro-4-methoxy-phenyl)-cyclopent-1-enyl]-benzenesulfonamide
CID 10692230
1,3-Dichloro-5-[2-(4-methanesulfonyl-phenyl)-cyclopent-1-enyl]-2-methoxy-benzene
CID 11795080

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-methoxyphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene?
The IUPAC name of 6-(3-chloro-4-methoxyphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene (CID 22907600) is 6-(3-chloro-4-methoxyphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene.
What is the SMILES notation for 6-(3-chloro-4-methoxyphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene?
The canonical SMILES for 6-(3-chloro-4-methoxyphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene is COc1ccc(C2=CC3(C=C2c2ccc(S(=O)(=O)C(F)F)cc2)CC3)cc1Cl.
What is the InChIKey of 6-(3-chloro-4-methoxyphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene?
The InChIKey is JPFVSGHSKGAGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2O3S/c1-27-19-7-4-14(10-18(19)22)17-12-21(8-9-21)11-16(17)13-2-5-15(6-3-13)28(25,26)20(23)24/h2-7,10-12,20H,8-9H2,1H3.
What are the key properties of 6-(3-chloro-4-methoxyphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene?
6-(3-chloro-4-methoxyphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene has a molecular weight of 422.88 g/mol, XLogP of 5.61, 5 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-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene is sourced from PubChem (CID 22907600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).