[3-[(2-bromo-4-chlorophenyl)methoxy]-5-(hydroxymethyl)phenyl] ethanesulfonate

C16H16BrClO5S — CID 129188308

IUPAC[3-[(2-bromo-4-chlorophenyl)methoxy]-5-(hydroxymethyl)phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cc(CO)cc(OCc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C16H16BrClO5S/c1-2-24(20,21)23-15-6-11(9-19)5-14(8-15)22-10-12-3-4-13(18)7-16(12)17/h3-8,19H,2,9-10H2,1H3
InChIKeyVJIVOOCATUDJNU-UHFFFAOYSA-N
MW435.72 g/mol
LogP3.90
Rot. Bonds7

About [3-[(2-bromo-4-chlorophenyl)methoxy]-5-(hydroxymethyl)phenyl] ethanesulfonate

[3-[(2-bromo-4-chlorophenyl)methoxy]-5-(hydroxymethyl)phenyl] ethanesulfonate (PubChem CID 129188308) has the molecular formula C16H16BrClO5S and a molecular weight of 435.72 g/mol. Its IUPAC name is [3-[(2-bromo-4-chlorophenyl)methoxy]-5-(hydroxymethyl)phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[(2-bromo-4-chlorophenyl)methoxy]-5-(hydroxymethyl)phenyl] ethanesulfonate
PubChem CID129188308
Molecular FormulaC16H16BrClO5S
Molecular Weight435.72 g/mol
Exact Mass433.96
IUPAC Name[3-[(2-bromo-4-chlorophenyl)methoxy]-5-(hydroxymethyl)phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cc(CO)cc(OCc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C16H16BrClO5S/c1-2-24(20,21)23-15-6-11(9-19)5-14(8-15)22-10-12-3-4-13(18)7-16(12)17/h3-8,19H,2,9-10H2,1H3
InChIKeyVJIVOOCATUDJNU-UHFFFAOYSA-N
XLogP3.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.72
LogP ≤ 53.90
H-Bond Donors ≤ 51
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 [3-[(2-bromo-4-chlorophenyl)methoxy]-5-(hydroxymethyl)phenyl] ethanesulfonate?
The IUPAC name of [3-[(2-bromo-4-chlorophenyl)methoxy]-5-(hydroxymethyl)phenyl] ethanesulfonate (CID 129188308) is [3-[(2-bromo-4-chlorophenyl)methoxy]-5-(hydroxymethyl)phenyl] ethanesulfonate.
What is the SMILES notation for [3-[(2-bromo-4-chlorophenyl)methoxy]-5-(hydroxymethyl)phenyl] ethanesulfonate?
The canonical SMILES for [3-[(2-bromo-4-chlorophenyl)methoxy]-5-(hydroxymethyl)phenyl] ethanesulfonate is CCS(=O)(=O)Oc1cc(CO)cc(OCc2ccc(Cl)cc2Br)c1.
What is the InChIKey of [3-[(2-bromo-4-chlorophenyl)methoxy]-5-(hydroxymethyl)phenyl] ethanesulfonate?
The InChIKey is VJIVOOCATUDJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO5S/c1-2-24(20,21)23-15-6-11(9-19)5-14(8-15)22-10-12-3-4-13(18)7-16(12)17/h3-8,19H,2,9-10H2,1H3.
What are the key properties of [3-[(2-bromo-4-chlorophenyl)methoxy]-5-(hydroxymethyl)phenyl] ethanesulfonate?
[3-[(2-bromo-4-chlorophenyl)methoxy]-5-(hydroxymethyl)phenyl] ethanesulfonate has a molecular weight of 435.72 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-bromo-4-chlorophenyl)methoxy]-5-(hydroxymethyl)phenyl] ethanesulfonate is sourced from PubChem (CID 129188308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).