1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol

C22H17F3O2S — CID 67835977

IUPAC1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol
SMILESCC1(C)C=C(c2c(O)ccc3ccccc23)c2cc(SC(F)(F)F)ccc2O1
InChIInChI=1S/C22H17F3O2S/c1-21(2)12-17(20-15-6-4-3-5-13(15)7-9-18(20)26)16-11-14(28-22(23,24)25)8-10-19(16)27-21/h3-12,26H,1-2H3
InChIKeyLSINYKJFKOBTDS-UHFFFAOYSA-N
MW402.44 g/mol
LogP6.76
Rot. Bonds2

About 1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol

1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol (PubChem CID 67835977) has the molecular formula C22H17F3O2S and a molecular weight of 402.44 g/mol. Its IUPAC name is 1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol
PubChem CID67835977
Molecular FormulaC22H17F3O2S
Molecular Weight402.44 g/mol
Exact Mass402.09
IUPAC Name1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol
SMILESCC1(C)C=C(c2c(O)ccc3ccccc23)c2cc(SC(F)(F)F)ccc2O1
InChIInChI=1S/C22H17F3O2S/c1-21(2)12-17(20-15-6-4-3-5-13(15)7-9-18(20)26)16-11-14(28-22(23,24)25)8-10-19(16)27-21/h3-12,26H,1-2H3
InChIKeyLSINYKJFKOBTDS-UHFFFAOYSA-N
XLogP6.76
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.44
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol?
The IUPAC name of 1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol (CID 67835977) is 1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol.
What is the SMILES notation for 1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol?
The canonical SMILES for 1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol is CC1(C)C=C(c2c(O)ccc3ccccc23)c2cc(SC(F)(F)F)ccc2O1.
What is the InChIKey of 1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol?
The InChIKey is LSINYKJFKOBTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O2S/c1-21(2)12-17(20-15-6-4-3-5-13(15)7-9-18(20)26)16-11-14(28-22(23,24)25)8-10-19(16)27-21/h3-12,26H,1-2H3.
What are the key properties of 1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol?
1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol has a molecular weight of 402.44 g/mol, XLogP of 6.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol is sourced from PubChem (CID 67835977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).