[(2R,3S)-3-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone

C25H18BrF3O4S — CID 59052808

IUPAC[(2R,3S)-3-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)C2=C(C(F)(F)F)O[C@@H](C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H18BrF3O4S/c1-15-7-13-19(14-8-15)34(31,32)23-20(16-9-11-18(26)12-10-16)22(33-24(23)25(27,28)29)21(30)17-5-3-2-4-6-17/h2-14,20,22H,1H3/t20-,22+/m0/s1
InChIKeyYUIBWKXZGOVKCR-RBBKRZOGSA-N
MW551.38 g/mol
LogP6.37
Rot. Bonds5

About [(2R,3S)-3-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone

[(2R,3S)-3-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone (PubChem CID 59052808) has the molecular formula C25H18BrF3O4S and a molecular weight of 551.38 g/mol. Its IUPAC name is [(2R,3S)-3-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2R,3S)-3-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone
PubChem CID59052808
Molecular FormulaC25H18BrF3O4S
Molecular Weight551.38 g/mol
Exact Mass550.01
IUPAC Name[(2R,3S)-3-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)C2=C(C(F)(F)F)O[C@@H](C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H18BrF3O4S/c1-15-7-13-19(14-8-15)34(31,32)23-20(16-9-11-18(26)12-10-16)22(33-24(23)25(27,28)29)21(30)17-5-3-2-4-6-17/h2-14,20,22H,1H3/t20-,22+/m0/s1
InChIKeyYUIBWKXZGOVKCR-RBBKRZOGSA-N
XLogP6.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.38
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone?
The IUPAC name of [(2R,3S)-3-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone (CID 59052808) is [(2R,3S)-3-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone.
What is the SMILES notation for [(2R,3S)-3-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone?
The canonical SMILES for [(2R,3S)-3-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)C2=C(C(F)(F)F)O[C@@H](C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1.
What is the InChIKey of [(2R,3S)-3-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone?
The InChIKey is YUIBWKXZGOVKCR-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H18BrF3O4S/c1-15-7-13-19(14-8-15)34(31,32)23-20(16-9-11-18(26)12-10-16)22(33-24(23)25(27,28)29)21(30)17-5-3-2-4-6-17/h2-14,20,22H,1H3/t20-,22+/m0/s1.
What are the key properties of [(2R,3S)-3-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone?
[(2R,3S)-3-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone has a molecular weight of 551.38 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone is sourced from PubChem (CID 59052808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).