5,8-difluoro-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromene

C17H13F5O3S — CID 58950119

IUPAC5,8-difluoro-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromene
SMILESCC1COc2c(F)ccc(F)c2C1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F5O3S/c1-9-8-25-15-13(19)7-6-12(18)14(15)16(9)26(23,24)11-4-2-10(3-5-11)17(20,21)22/h2-7,9,16H,8H2,1H3
InChIKeySDRGLWQQAKHKTE-UHFFFAOYSA-N
MW392.35 g/mol
LogP4.53
Rot. Bonds2

About 5,8-difluoro-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromene

5,8-difluoro-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromene (PubChem CID 58950119) has the molecular formula C17H13F5O3S and a molecular weight of 392.35 g/mol. Its IUPAC name is 5,8-difluoro-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name5,8-difluoro-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromene
PubChem CID58950119
Molecular FormulaC17H13F5O3S
Molecular Weight392.35 g/mol
Exact Mass392.05
IUPAC Name5,8-difluoro-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromene
SMILESCC1COc2c(F)ccc(F)c2C1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F5O3S/c1-9-8-25-15-13(19)7-6-12(18)14(15)16(9)26(23,24)11-4-2-10(3-5-11)17(20,21)22/h2-7,9,16H,8H2,1H3
InChIKeySDRGLWQQAKHKTE-UHFFFAOYSA-N
XLogP4.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromene?
The IUPAC name of 5,8-difluoro-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromene (CID 58950119) is 5,8-difluoro-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromene.
What is the SMILES notation for 5,8-difluoro-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromene?
The canonical SMILES for 5,8-difluoro-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromene is CC1COc2c(F)ccc(F)c2C1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5,8-difluoro-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromene?
The InChIKey is SDRGLWQQAKHKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F5O3S/c1-9-8-25-15-13(19)7-6-12(18)14(15)16(9)26(23,24)11-4-2-10(3-5-11)17(20,21)22/h2-7,9,16H,8H2,1H3.
What are the key properties of 5,8-difluoro-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromene?
5,8-difluoro-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromene has a molecular weight of 392.35 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromene is sourced from PubChem (CID 58950119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).