2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonic acid

C19H12Cl4O5S — CID 3015252

IUPAC2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1C(c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C19H12Cl4O5S/c20-9-5-12(18(24)14(22)7-9)17(13-6-10(21)8-15(23)19(13)25)11-3-1-2-4-16(11)29(26,27)28/h1-8,17,24-25H,(H,26,27,28)
InChIKeyUIBWEPWNPVAAOZ-UHFFFAOYSA-N
MW494.18 g/mol
LogP6.14
Rot. Bonds4

About 2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonic acid

2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonic acid (PubChem CID 3015252) has the molecular formula C19H12Cl4O5S and a molecular weight of 494.18 g/mol. Its IUPAC name is 2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonic acid
PubChem CID3015252
Molecular FormulaC19H12Cl4O5S
Molecular Weight494.18 g/mol
Exact Mass491.92
IUPAC Name2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1C(c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C19H12Cl4O5S/c20-9-5-12(18(24)14(22)7-9)17(13-6-10(21)8-15(23)19(13)25)11-3-1-2-4-16(11)29(26,27)28/h1-8,17,24-25H,(H,26,27,28)
InChIKeyUIBWEPWNPVAAOZ-UHFFFAOYSA-N
XLogP6.14
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.18
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonic acid?
The IUPAC name of 2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonic acid (CID 3015252) is 2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonic acid?
The canonical SMILES for 2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonic acid is O=S(=O)(O)c1ccccc1C(c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonic acid?
The InChIKey is UIBWEPWNPVAAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl4O5S/c20-9-5-12(18(24)14(22)7-9)17(13-6-10(21)8-15(23)19(13)25)11-3-1-2-4-16(11)29(26,27)28/h1-8,17,24-25H,(H,26,27,28).
What are the key properties of 2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonic acid?
2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonic acid has a molecular weight of 494.18 g/mol, XLogP of 6.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonic acid is sourced from PubChem (CID 3015252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).