[2-(4-bromo-3-fluorophenyl)-3-hydroxy-2-(hydroxymethyl)propyl] 4-methylbenzenesulfonate

C17H18BrFO5S — CID 138609098

IUPAC[2-(4-bromo-3-fluorophenyl)-3-hydroxy-2-(hydroxymethyl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(CO)(CO)c2ccc(Br)c(F)c2)cc1
InChIInChI=1S/C17H18BrFO5S/c1-12-2-5-14(6-3-12)25(22,23)24-11-17(9-20,10-21)13-4-7-15(18)16(19)8-13/h2-8,20-21H,9-11H2,1H3
InChIKeyMBAROZSHZMROHI-UHFFFAOYSA-N
MW433.30 g/mol
LogP2.52
Rot. Bonds7

About [2-(4-bromo-3-fluorophenyl)-3-hydroxy-2-(hydroxymethyl)propyl] 4-methylbenzenesulfonate

[2-(4-bromo-3-fluorophenyl)-3-hydroxy-2-(hydroxymethyl)propyl] 4-methylbenzenesulfonate (PubChem CID 138609098) has the molecular formula C17H18BrFO5S and a molecular weight of 433.30 g/mol. Its IUPAC name is [2-(4-bromo-3-fluorophenyl)-3-hydroxy-2-(hydroxymethyl)propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(4-bromo-3-fluorophenyl)-3-hydroxy-2-(hydroxymethyl)propyl] 4-methylbenzenesulfonate
PubChem CID138609098
Molecular FormulaC17H18BrFO5S
Molecular Weight433.30 g/mol
Exact Mass432.00
IUPAC Name[2-(4-bromo-3-fluorophenyl)-3-hydroxy-2-(hydroxymethyl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(CO)(CO)c2ccc(Br)c(F)c2)cc1
InChIInChI=1S/C17H18BrFO5S/c1-12-2-5-14(6-3-12)25(22,23)24-11-17(9-20,10-21)13-4-7-15(18)16(19)8-13/h2-8,20-21H,9-11H2,1H3
InChIKeyMBAROZSHZMROHI-UHFFFAOYSA-N
XLogP2.52
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [2-(4-bromo-3-fluorophenyl)-3-hydroxy-2-(hydroxymethyl)propyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(4-bromo-3-fluorophenyl)-3-hydroxy-2-(hydroxymethyl)propyl] 4-methylbenzenesulfonate (CID 138609098) is [2-(4-bromo-3-fluorophenyl)-3-hydroxy-2-(hydroxymethyl)propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(4-bromo-3-fluorophenyl)-3-hydroxy-2-(hydroxymethyl)propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(4-bromo-3-fluorophenyl)-3-hydroxy-2-(hydroxymethyl)propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(CO)(CO)c2ccc(Br)c(F)c2)cc1.
What is the InChIKey of [2-(4-bromo-3-fluorophenyl)-3-hydroxy-2-(hydroxymethyl)propyl] 4-methylbenzenesulfonate?
The InChIKey is MBAROZSHZMROHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFO5S/c1-12-2-5-14(6-3-12)25(22,23)24-11-17(9-20,10-21)13-4-7-15(18)16(19)8-13/h2-8,20-21H,9-11H2,1H3.
What are the key properties of [2-(4-bromo-3-fluorophenyl)-3-hydroxy-2-(hydroxymethyl)propyl] 4-methylbenzenesulfonate?
[2-(4-bromo-3-fluorophenyl)-3-hydroxy-2-(hydroxymethyl)propyl] 4-methylbenzenesulfonate has a molecular weight of 433.30 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-fluorophenyl)-3-hydroxy-2-(hydroxymethyl)propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 138609098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).