[(2R,3S)-3-(3-cyanophenyl)butan-2-yl] 4-bromobenzenesulfonate

C17H16BrNO3S — CID 15151886

IUPAC[(2R,3S)-3-(3-cyanophenyl)butan-2-yl] 4-bromobenzenesulfonate
SMILESC[C@@H](OS(=O)(=O)c1ccc(Br)cc1)[C@@H](C)c1cccc(C#N)c1
InChIInChI=1S/C17H16BrNO3S/c1-12(15-5-3-4-14(10-15)11-19)13(2)22-23(20,21)17-8-6-16(18)7-9-17/h3-10,12-13H,1-2H3/t12-,13-/m1/s1
InChIKeyXMUZXHPCMIQVEI-CHWSQXEVSA-N
MW394.29 g/mol
LogP4.22
Rot. Bonds5

About [(2R,3S)-3-(3-cyanophenyl)butan-2-yl] 4-bromobenzenesulfonate

[(2R,3S)-3-(3-cyanophenyl)butan-2-yl] 4-bromobenzenesulfonate (PubChem CID 15151886) has the molecular formula C17H16BrNO3S and a molecular weight of 394.29 g/mol. Its IUPAC name is [(2R,3S)-3-(3-cyanophenyl)butan-2-yl] 4-bromobenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S)-3-(3-cyanophenyl)butan-2-yl] 4-bromobenzenesulfonate
PubChem CID15151886
Molecular FormulaC17H16BrNO3S
Molecular Weight394.29 g/mol
Exact Mass393.00
IUPAC Name[(2R,3S)-3-(3-cyanophenyl)butan-2-yl] 4-bromobenzenesulfonate
SMILESC[C@@H](OS(=O)(=O)c1ccc(Br)cc1)[C@@H](C)c1cccc(C#N)c1
InChIInChI=1S/C17H16BrNO3S/c1-12(15-5-3-4-14(10-15)11-19)13(2)22-23(20,21)17-8-6-16(18)7-9-17/h3-10,12-13H,1-2H3/t12-,13-/m1/s1
InChIKeyXMUZXHPCMIQVEI-CHWSQXEVSA-N
XLogP4.22
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S)-3-(4-methylsulfanylphenyl)butan-2-yl] 4-bromobenzenesulfonate
CID 15151871
3-[1-[[(1R)-1-(3-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81382624
3-[bromo-(3-cyanophenyl)methyl]benzonitrile
CID 22767699
3-[(1S)-1-phenylethyl]benzonitrile
CID 118361851
3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile
CID 138697732
butane;3-pentan-2-ylbenzonitrile
CID 142253626
3-[benzenesulfonyl(methylsulfanyl)methyl]benzonitrile
CID 10968696
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 55927172
3-(1-hydrazinylethyl)benzonitrile
CID 63990931
methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate
CID 139886311
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
3-[1-(1-phenylethylamino)ethyl]benzonitrile
CID 43755971

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(3-cyanophenyl)butan-2-yl] 4-bromobenzenesulfonate?
The IUPAC name of [(2R,3S)-3-(3-cyanophenyl)butan-2-yl] 4-bromobenzenesulfonate (CID 15151886) is [(2R,3S)-3-(3-cyanophenyl)butan-2-yl] 4-bromobenzenesulfonate.
What is the SMILES notation for [(2R,3S)-3-(3-cyanophenyl)butan-2-yl] 4-bromobenzenesulfonate?
The canonical SMILES for [(2R,3S)-3-(3-cyanophenyl)butan-2-yl] 4-bromobenzenesulfonate is C[C@@H](OS(=O)(=O)c1ccc(Br)cc1)[C@@H](C)c1cccc(C#N)c1.
What is the InChIKey of [(2R,3S)-3-(3-cyanophenyl)butan-2-yl] 4-bromobenzenesulfonate?
The InChIKey is XMUZXHPCMIQVEI-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H16BrNO3S/c1-12(15-5-3-4-14(10-15)11-19)13(2)22-23(20,21)17-8-6-16(18)7-9-17/h3-10,12-13H,1-2H3/t12-,13-/m1/s1.
What are the key properties of [(2R,3S)-3-(3-cyanophenyl)butan-2-yl] 4-bromobenzenesulfonate?
[(2R,3S)-3-(3-cyanophenyl)butan-2-yl] 4-bromobenzenesulfonate has a molecular weight of 394.29 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-(3-cyanophenyl)butan-2-yl] 4-bromobenzenesulfonate is sourced from PubChem (CID 15151886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).