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

C17H18BrClO4S — CID 15151876

IUPAC[(2R,3S)-3-(3-chloro-4-methoxyphenyl)butan-2-yl] 4-bromobenzenesulfonate
SMILESCOc1ccc([C@H](C)[C@@H](C)OS(=O)(=O)c2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C17H18BrClO4S/c1-11(13-4-9-17(22-3)16(19)10-13)12(2)23-24(20,21)15-7-5-14(18)6-8-15/h4-12H,1-3H3/t11-,12-/m1/s1
InChIKeyHFCGZQHTIILZCQ-VXGBXAGGSA-N
MW433.75 g/mol
LogP5.01
Rot. Bonds6

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

[(2R,3S)-3-(3-chloro-4-methoxyphenyl)butan-2-yl] 4-bromobenzenesulfonate (PubChem CID 15151876) has the molecular formula C17H18BrClO4S and a molecular weight of 433.75 g/mol. Its IUPAC name is [(2R,3S)-3-(3-chloro-4-methoxyphenyl)butan-2-yl] 4-bromobenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S)-3-(3-chloro-4-methoxyphenyl)butan-2-yl] 4-bromobenzenesulfonate
PubChem CID15151876
Molecular FormulaC17H18BrClO4S
Molecular Weight433.75 g/mol
Exact Mass431.98
IUPAC Name[(2R,3S)-3-(3-chloro-4-methoxyphenyl)butan-2-yl] 4-bromobenzenesulfonate
SMILESCOc1ccc([C@H](C)[C@@H](C)OS(=O)(=O)c2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C17H18BrClO4S/c1-11(13-4-9-17(22-3)16(19)10-13)12(2)23-24(20,21)15-7-5-14(18)6-8-15/h4-12H,1-3H3/t11-,12-/m1/s1
InChIKeyHFCGZQHTIILZCQ-VXGBXAGGSA-N
XLogP5.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.75
LogP ≤ 55.01
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-(3-chloro-4-methoxyphenyl)butan-2-yl] 4-bromobenzenesulfonate?
The IUPAC name of [(2R,3S)-3-(3-chloro-4-methoxyphenyl)butan-2-yl] 4-bromobenzenesulfonate (CID 15151876) is [(2R,3S)-3-(3-chloro-4-methoxyphenyl)butan-2-yl] 4-bromobenzenesulfonate.
What is the SMILES notation for [(2R,3S)-3-(3-chloro-4-methoxyphenyl)butan-2-yl] 4-bromobenzenesulfonate?
The canonical SMILES for [(2R,3S)-3-(3-chloro-4-methoxyphenyl)butan-2-yl] 4-bromobenzenesulfonate is COc1ccc([C@H](C)[C@@H](C)OS(=O)(=O)c2ccc(Br)cc2)cc1Cl.
What is the InChIKey of [(2R,3S)-3-(3-chloro-4-methoxyphenyl)butan-2-yl] 4-bromobenzenesulfonate?
The InChIKey is HFCGZQHTIILZCQ-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H18BrClO4S/c1-11(13-4-9-17(22-3)16(19)10-13)12(2)23-24(20,21)15-7-5-14(18)6-8-15/h4-12H,1-3H3/t11-,12-/m1/s1.
What are the key properties of [(2R,3S)-3-(3-chloro-4-methoxyphenyl)butan-2-yl] 4-bromobenzenesulfonate?
[(2R,3S)-3-(3-chloro-4-methoxyphenyl)butan-2-yl] 4-bromobenzenesulfonate has a molecular weight of 433.75 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-(3-chloro-4-methoxyphenyl)butan-2-yl] 4-bromobenzenesulfonate is sourced from PubChem (CID 15151876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).