2-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]-5-methylphenol

C19H17F3O4S — CID 67836776

IUPAC2-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]-5-methylphenol
SMILESCc1ccc(C2=CC(C)(C)Oc3ccc(S(=O)(=O)C(F)(F)F)cc32)c(O)c1
InChIInChI=1S/C19H17F3O4S/c1-11-4-6-13(16(23)8-11)15-10-18(2,3)26-17-7-5-12(9-14(15)17)27(24,25)19(20,21)22/h4-10,23H,1-3H3
InChIKeyCWNJBOPNNGKWEO-UHFFFAOYSA-N
MW398.40 g/mol
LogP4.60
Rot. Bonds2

About 2-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]-5-methylphenol

2-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]-5-methylphenol (PubChem CID 67836776) has the molecular formula C19H17F3O4S and a molecular weight of 398.40 g/mol. Its IUPAC name is 2-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]-5-methylphenol.

Molecular Properties

Compound Name2-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]-5-methylphenol
PubChem CID67836776
Molecular FormulaC19H17F3O4S
Molecular Weight398.40 g/mol
Exact Mass398.08
IUPAC Name2-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]-5-methylphenol
SMILESCc1ccc(C2=CC(C)(C)Oc3ccc(S(=O)(=O)C(F)(F)F)cc32)c(O)c1
InChIInChI=1S/C19H17F3O4S/c1-11-4-6-13(16(23)8-11)15-10-18(2,3)26-17-7-5-12(9-14(15)17)27(24,25)19(20,21)22/h4-10,23H,1-3H3
InChIKeyCWNJBOPNNGKWEO-UHFFFAOYSA-N
XLogP4.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]-5-methylphenol?
The IUPAC name of 2-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]-5-methylphenol (CID 67836776) is 2-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]-5-methylphenol.
What is the SMILES notation for 2-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]-5-methylphenol?
The canonical SMILES for 2-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]-5-methylphenol is Cc1ccc(C2=CC(C)(C)Oc3ccc(S(=O)(=O)C(F)(F)F)cc32)c(O)c1.
What is the InChIKey of 2-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]-5-methylphenol?
The InChIKey is CWNJBOPNNGKWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O4S/c1-11-4-6-13(16(23)8-11)15-10-18(2,3)26-17-7-5-12(9-14(15)17)27(24,25)19(20,21)22/h4-10,23H,1-3H3.
What are the key properties of 2-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]-5-methylphenol?
2-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]-5-methylphenol has a molecular weight of 398.40 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]-5-methylphenol is sourced from PubChem (CID 67836776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).