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

C17H19BrO3S2 — CID 15151871

IUPAC[(2R,3S)-3-(4-methylsulfanylphenyl)butan-2-yl] 4-bromobenzenesulfonate
SMILESCSc1ccc([C@H](C)[C@@H](C)OS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H19BrO3S2/c1-12(14-4-8-16(22-3)9-5-14)13(2)21-23(19,20)17-10-6-15(18)7-11-17/h4-13H,1-3H3/t12-,13-/m1/s1
InChIKeySFQRREGCWIHCRE-CHWSQXEVSA-N
MW415.37 g/mol
LogP5.07
Rot. Bonds6

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

[(2R,3S)-3-(4-methylsulfanylphenyl)butan-2-yl] 4-bromobenzenesulfonate (PubChem CID 15151871) has the molecular formula C17H19BrO3S2 and a molecular weight of 415.37 g/mol. Its IUPAC name is [(2R,3S)-3-(4-methylsulfanylphenyl)butan-2-yl] 4-bromobenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S)-3-(4-methylsulfanylphenyl)butan-2-yl] 4-bromobenzenesulfonate
PubChem CID15151871
Molecular FormulaC17H19BrO3S2
Molecular Weight415.37 g/mol
Exact Mass414.00
IUPAC Name[(2R,3S)-3-(4-methylsulfanylphenyl)butan-2-yl] 4-bromobenzenesulfonate
SMILESCSc1ccc([C@H](C)[C@@H](C)OS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H19BrO3S2/c1-12(14-4-8-16(22-3)9-5-14)13(2)21-23(19,20)17-10-6-15(18)7-11-17/h4-13H,1-3H3/t12-,13-/m1/s1
InChIKeySFQRREGCWIHCRE-CHWSQXEVSA-N
XLogP5.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.37
LogP ≤ 55.07
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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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(4-methylsulfanylphenyl)butan-2-yl] 4-bromobenzenesulfonate?
The IUPAC name of [(2R,3S)-3-(4-methylsulfanylphenyl)butan-2-yl] 4-bromobenzenesulfonate (CID 15151871) is [(2R,3S)-3-(4-methylsulfanylphenyl)butan-2-yl] 4-bromobenzenesulfonate.
What is the SMILES notation for [(2R,3S)-3-(4-methylsulfanylphenyl)butan-2-yl] 4-bromobenzenesulfonate?
The canonical SMILES for [(2R,3S)-3-(4-methylsulfanylphenyl)butan-2-yl] 4-bromobenzenesulfonate is CSc1ccc([C@H](C)[C@@H](C)OS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [(2R,3S)-3-(4-methylsulfanylphenyl)butan-2-yl] 4-bromobenzenesulfonate?
The InChIKey is SFQRREGCWIHCRE-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H19BrO3S2/c1-12(14-4-8-16(22-3)9-5-14)13(2)21-23(19,20)17-10-6-15(18)7-11-17/h4-13H,1-3H3/t12-,13-/m1/s1.
What are the key properties of [(2R,3S)-3-(4-methylsulfanylphenyl)butan-2-yl] 4-bromobenzenesulfonate?
[(2R,3S)-3-(4-methylsulfanylphenyl)butan-2-yl] 4-bromobenzenesulfonate has a molecular weight of 415.37 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-(4-methylsulfanylphenyl)butan-2-yl] 4-bromobenzenesulfonate is sourced from PubChem (CID 15151871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).