3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol

C22H17F3O2S — CID 23195817

IUPAC3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol
SMILESCC1(C)C=C(c2cc3ccccc3cc2O)c2cc(SC(F)(F)F)ccc2O1
InChIInChI=1S/C22H17F3O2S/c1-21(2)12-18(16-9-13-5-3-4-6-14(13)10-19(16)26)17-11-15(28-22(23,24)25)7-8-20(17)27-21/h3-12,26H,1-2H3
InChIKeyXWELOADRUMKTTO-UHFFFAOYSA-N
MW402.44 g/mol
LogP6.76
Rot. Bonds2

About 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol

3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol (PubChem CID 23195817) has the molecular formula C22H17F3O2S and a molecular weight of 402.44 g/mol. Its IUPAC name is 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol.

Molecular Properties

Compound Name3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol
PubChem CID23195817
Molecular FormulaC22H17F3O2S
Molecular Weight402.44 g/mol
Exact Mass402.09
IUPAC Name3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol
SMILESCC1(C)C=C(c2cc3ccccc3cc2O)c2cc(SC(F)(F)F)ccc2O1
InChIInChI=1S/C22H17F3O2S/c1-21(2)12-18(16-9-13-5-3-4-6-14(13)10-19(16)26)17-11-15(28-22(23,24)25)7-8-20(17)27-21/h3-12,26H,1-2H3
InChIKeyXWELOADRUMKTTO-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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Related Compounds

6-(4-Methoxy-phenyl)-5-{4-[4-(4,4,5,5,5-pentafluoro-pentylsulfanyl)-butoxy]-phenoxy}-naphthalen-2-ol
CID 11157748
6-(4-Hydroxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol
CID 11387760
2-[2,2-Dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-1-ol
CID 23195828
CID 58534128
CID 58534128
1-[2,2-Dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol
CID 67835977
2-[2,2-Dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]phenol
CID 67836075
2-[2,2-Dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]-5-methylphenol
CID 67836776
6-(Methyloxy)-2-phenyl-3-(3,3,3-trifluoropropyl)-1-naphthalenol
CID 68536661
1-[2-[(4-Methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene
CID 70657660
1-[2-[(3-Methyl-4-propoxyphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene
CID 70657670
1-[(E)-2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene
CID 88877017
1-[(E)-2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene
CID 88877020

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol?
The IUPAC name of 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol (CID 23195817) is 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol.
What is the SMILES notation for 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol?
The canonical SMILES for 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol is CC1(C)C=C(c2cc3ccccc3cc2O)c2cc(SC(F)(F)F)ccc2O1.
What is the InChIKey of 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol?
The InChIKey is XWELOADRUMKTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O2S/c1-21(2)12-18(16-9-13-5-3-4-6-14(13)10-19(16)26)17-11-15(28-22(23,24)25)7-8-20(17)27-21/h3-12,26H,1-2H3.
What are the key properties of 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol?
3-[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 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]naphthalen-2-ol is sourced from PubChem (CID 23195817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).