2-[4-(2-chloroethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)-4-(trifluoromethyl)-2H-chromen-7-ol

C24H18ClF3O3S — CID 22595687

IUPAC2-[4-(2-chloroethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)-4-(trifluoromethyl)-2H-chromen-7-ol
SMILESOc1ccc(C2=C(C(F)(F)F)c3ccc(O)cc3OC2c2ccc(SCCCl)cc2)cc1
InChIInChI=1S/C24H18ClF3O3S/c25-11-12-32-18-8-3-15(4-9-18)23-21(14-1-5-16(29)6-2-14)22(24(26,27)28)19-10-7-17(30)13-20(19)31-23/h1-10,13,23,29-30H,11-12H2
InChIKeyRFSNJIASZKBINP-UHFFFAOYSA-N
MW478.92 g/mol
LogP7.04
Rot. Bonds5

About 2-[4-(2-chloroethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)-4-(trifluoromethyl)-2H-chromen-7-ol

2-[4-(2-chloroethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)-4-(trifluoromethyl)-2H-chromen-7-ol (PubChem CID 22595687) has the molecular formula C24H18ClF3O3S and a molecular weight of 478.92 g/mol. Its IUPAC name is 2-[4-(2-chloroethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)-4-(trifluoromethyl)-2H-chromen-7-ol.

Molecular Properties

Compound Name2-[4-(2-chloroethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)-4-(trifluoromethyl)-2H-chromen-7-ol
PubChem CID22595687
Molecular FormulaC24H18ClF3O3S
Molecular Weight478.92 g/mol
Exact Mass478.06
IUPAC Name2-[4-(2-chloroethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)-4-(trifluoromethyl)-2H-chromen-7-ol
SMILESOc1ccc(C2=C(C(F)(F)F)c3ccc(O)cc3OC2c2ccc(SCCCl)cc2)cc1
InChIInChI=1S/C24H18ClF3O3S/c25-11-12-32-18-8-3-15(4-9-18)23-21(14-1-5-16(29)6-2-14)22(24(26,27)28)19-10-7-17(30)13-20(19)31-23/h1-10,13,23,29-30H,11-12H2
InChIKeyRFSNJIASZKBINP-UHFFFAOYSA-N
XLogP7.04
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.92
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloroethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)-4-(trifluoromethyl)-2H-chromen-7-ol?
The IUPAC name of 2-[4-(2-chloroethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)-4-(trifluoromethyl)-2H-chromen-7-ol (CID 22595687) is 2-[4-(2-chloroethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)-4-(trifluoromethyl)-2H-chromen-7-ol.
What is the SMILES notation for 2-[4-(2-chloroethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)-4-(trifluoromethyl)-2H-chromen-7-ol?
The canonical SMILES for 2-[4-(2-chloroethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)-4-(trifluoromethyl)-2H-chromen-7-ol is Oc1ccc(C2=C(C(F)(F)F)c3ccc(O)cc3OC2c2ccc(SCCCl)cc2)cc1.
What is the InChIKey of 2-[4-(2-chloroethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)-4-(trifluoromethyl)-2H-chromen-7-ol?
The InChIKey is RFSNJIASZKBINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3O3S/c25-11-12-32-18-8-3-15(4-9-18)23-21(14-1-5-16(29)6-2-14)22(24(26,27)28)19-10-7-17(30)13-20(19)31-23/h1-10,13,23,29-30H,11-12H2.
What are the key properties of 2-[4-(2-chloroethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)-4-(trifluoromethyl)-2H-chromen-7-ol?
2-[4-(2-chloroethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)-4-(trifluoromethyl)-2H-chromen-7-ol has a molecular weight of 478.92 g/mol, XLogP of 7.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloroethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)-4-(trifluoromethyl)-2H-chromen-7-ol is sourced from PubChem (CID 22595687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).