[4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenyl] benzenesulfonate

C19H14Cl2O4S — CID 88788874

IUPAC[4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O)c1ccccc1
InChIInChI=1S/C19H14Cl2O4S/c20-15-6-8-18(22)13(11-15)10-14-12-16(21)7-9-19(14)25-26(23,24)17-4-2-1-3-5-17/h1-9,11-12,22H,10H2
InChIKeyWJUCCBZSJLMLBK-UHFFFAOYSA-N
MW409.29 g/mol
LogP5.06
Rot. Bonds5

About [4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenyl] benzenesulfonate

[4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenyl] benzenesulfonate (PubChem CID 88788874) has the molecular formula C19H14Cl2O4S and a molecular weight of 409.29 g/mol. Its IUPAC name is [4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenyl] benzenesulfonate
PubChem CID88788874
Molecular FormulaC19H14Cl2O4S
Molecular Weight409.29 g/mol
Exact Mass408.00
IUPAC Name[4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O)c1ccccc1
InChIInChI=1S/C19H14Cl2O4S/c20-15-6-8-18(22)13(11-15)10-14-12-16(21)7-9-19(14)25-26(23,24)17-4-2-1-3-5-17/h1-9,11-12,22H,10H2
InChIKeyWJUCCBZSJLMLBK-UHFFFAOYSA-N
XLogP5.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.29
LogP ≤ 55.06
H-Bond Donors ≤ 51
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 [4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenyl] benzenesulfonate?
The IUPAC name of [4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenyl] benzenesulfonate (CID 88788874) is [4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenyl] benzenesulfonate?
The canonical SMILES for [4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenyl] benzenesulfonate is O=S(=O)(Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O)c1ccccc1.
What is the InChIKey of [4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenyl] benzenesulfonate?
The InChIKey is WJUCCBZSJLMLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2O4S/c20-15-6-8-18(22)13(11-15)10-14-12-16(21)7-9-19(14)25-26(23,24)17-4-2-1-3-5-17/h1-9,11-12,22H,10H2.
What are the key properties of [4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenyl] benzenesulfonate?
[4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenyl] benzenesulfonate has a molecular weight of 409.29 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 88788874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).