3-(4-chloro-3-methoxyphenyl)-1,6-difluoro-3-methylsulfonyl-6-phenylcyclohexa-1,4-diene

C20H17ClF2O3S — CID 67654913

IUPAC3-(4-chloro-3-methoxyphenyl)-1,6-difluoro-3-methylsulfonyl-6-phenylcyclohexa-1,4-diene
SMILESCOc1cc(C2(S(C)(=O)=O)C=CC(F)(c3ccccc3)C(F)=C2)ccc1Cl
InChIInChI=1S/C20H17ClF2O3S/c1-26-17-12-15(8-9-16(17)21)19(27(2,24)25)10-11-20(23,18(22)13-19)14-6-4-3-5-7-14/h3-13H,1-2H3
InChIKeyAYUOQXCSPNSBGD-UHFFFAOYSA-N
MW410.87 g/mol
LogP4.88
Rot. Bonds4

About 3-(4-chloro-3-methoxyphenyl)-1,6-difluoro-3-methylsulfonyl-6-phenylcyclohexa-1,4-diene

3-(4-chloro-3-methoxyphenyl)-1,6-difluoro-3-methylsulfonyl-6-phenylcyclohexa-1,4-diene (PubChem CID 67654913) has the molecular formula C20H17ClF2O3S and a molecular weight of 410.87 g/mol. Its IUPAC name is 3-(4-chloro-3-methoxyphenyl)-1,6-difluoro-3-methylsulfonyl-6-phenylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3-(4-chloro-3-methoxyphenyl)-1,6-difluoro-3-methylsulfonyl-6-phenylcyclohexa-1,4-diene
PubChem CID67654913
Molecular FormulaC20H17ClF2O3S
Molecular Weight410.87 g/mol
Exact Mass410.06
IUPAC Name3-(4-chloro-3-methoxyphenyl)-1,6-difluoro-3-methylsulfonyl-6-phenylcyclohexa-1,4-diene
SMILESCOc1cc(C2(S(C)(=O)=O)C=CC(F)(c3ccccc3)C(F)=C2)ccc1Cl
InChIInChI=1S/C20H17ClF2O3S/c1-26-17-12-15(8-9-16(17)21)19(27(2,24)25)10-11-20(23,18(22)13-19)14-6-4-3-5-7-14/h3-13H,1-2H3
InChIKeyAYUOQXCSPNSBGD-UHFFFAOYSA-N
XLogP4.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methoxyphenyl)-1,6-difluoro-3-methylsulfonyl-6-phenylcyclohexa-1,4-diene?
The IUPAC name of 3-(4-chloro-3-methoxyphenyl)-1,6-difluoro-3-methylsulfonyl-6-phenylcyclohexa-1,4-diene (CID 67654913) is 3-(4-chloro-3-methoxyphenyl)-1,6-difluoro-3-methylsulfonyl-6-phenylcyclohexa-1,4-diene.
What is the SMILES notation for 3-(4-chloro-3-methoxyphenyl)-1,6-difluoro-3-methylsulfonyl-6-phenylcyclohexa-1,4-diene?
The canonical SMILES for 3-(4-chloro-3-methoxyphenyl)-1,6-difluoro-3-methylsulfonyl-6-phenylcyclohexa-1,4-diene is COc1cc(C2(S(C)(=O)=O)C=CC(F)(c3ccccc3)C(F)=C2)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methoxyphenyl)-1,6-difluoro-3-methylsulfonyl-6-phenylcyclohexa-1,4-diene?
The InChIKey is AYUOQXCSPNSBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2O3S/c1-26-17-12-15(8-9-16(17)21)19(27(2,24)25)10-11-20(23,18(22)13-19)14-6-4-3-5-7-14/h3-13H,1-2H3.
What are the key properties of 3-(4-chloro-3-methoxyphenyl)-1,6-difluoro-3-methylsulfonyl-6-phenylcyclohexa-1,4-diene?
3-(4-chloro-3-methoxyphenyl)-1,6-difluoro-3-methylsulfonyl-6-phenylcyclohexa-1,4-diene has a molecular weight of 410.87 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methoxyphenyl)-1,6-difluoro-3-methylsulfonyl-6-phenylcyclohexa-1,4-diene is sourced from PubChem (CID 67654913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).