(2R)-4-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-4-oxobutanoate

C16H11Br2O3S- — CID 7104134

IUPAC(2R)-4-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-4-oxobutanoate
SMILESO=C(C[C@@H](Sc1ccc(Br)cc1)C(=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C16H12Br2O3S/c17-11-3-1-10(2-4-11)14(19)9-15(16(20)21)22-13-7-5-12(18)6-8-13/h1-8,15H,9H2,(H,20,21)/p-1/t15-/m1/s1
InChIKeyCTFMQCJXTXNQBH-OAHLLOKOSA-M
MW443.14 g/mol
LogP3.70
Rot. Bonds6

About (2R)-4-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-4-oxobutanoate

(2R)-4-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-4-oxobutanoate (PubChem CID 7104134) has the molecular formula C16H11Br2O3S- and a molecular weight of 443.14 g/mol. Its IUPAC name is (2R)-4-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-4-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-4-oxobutanoate
PubChem CID7104134
Molecular FormulaC16H11Br2O3S-
Molecular Weight443.14 g/mol
Exact Mass440.88
IUPAC Name(2R)-4-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-4-oxobutanoate
SMILESO=C(C[C@@H](Sc1ccc(Br)cc1)C(=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C16H12Br2O3S/c17-11-3-1-10(2-4-11)14(19)9-15(16(20)21)22-13-7-5-12(18)6-8-13/h1-8,15H,9H2,(H,20,21)/p-1/t15-/m1/s1
InChIKeyCTFMQCJXTXNQBH-OAHLLOKOSA-M
XLogP3.70
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.14
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(4-bromophenyl)-3-methylhexane-1,5-dione
CID 51567159
(2R)-2-amino-4-(4-bromophenyl)-4-oxobutanoic acid
CID 94771214
(3R)-1-(4-bromophenyl)-4,4,4-trichloro-3-hydroxybutan-1-one
CID 766976
3-(4-bromophenyl)-1-hydroxy-3-oxopropane-1-sulfonic acid
CID 46929386
4-(4-bromophenyl)-4-oxo-2-(phenylsulfanylmethyl)butanoic acid
CID 139603747
2-(bromoamino)-1-(4-bromophenyl)ethanone
CID 86670861
1-(4-bromophenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43412794
2-(4-fluorophenyl)sulfanylbutanoate
CID 57353538
ethyl 2-(4-chlorophenyl)sulfanyl-4-oxo-4-phenylbutanoate
CID 10337847
(2S)-4-(4-bromophenyl)-2-[2-(4-chlorophenyl)ethylazaniumyl]-4-oxobutanoate
CID 7104191
1-(4-bromophenyl)-2-phosphanylethanone;hydrobromide
CID 173013220
4-(4-bromophenyl)sulfanyl-5-(hydroxyamino)-5-oxopentanoic acid
CID 18416890

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-4-oxobutanoate?
The IUPAC name of (2R)-4-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-4-oxobutanoate (CID 7104134) is (2R)-4-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-4-oxobutanoate.
What is the SMILES notation for (2R)-4-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-4-oxobutanoate?
The canonical SMILES for (2R)-4-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-4-oxobutanoate is O=C(C[C@@H](Sc1ccc(Br)cc1)C(=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of (2R)-4-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-4-oxobutanoate?
The InChIKey is CTFMQCJXTXNQBH-OAHLLOKOSA-M. The full InChI is InChI=1S/C16H12Br2O3S/c17-11-3-1-10(2-4-11)14(19)9-15(16(20)21)22-13-7-5-12(18)6-8-13/h1-8,15H,9H2,(H,20,21)/p-1/t15-/m1/s1.
What are the key properties of (2R)-4-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-4-oxobutanoate?
(2R)-4-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-4-oxobutanoate has a molecular weight of 443.14 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-4-oxobutanoate is sourced from PubChem (CID 7104134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).