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

C19H11Cl5O5S — CID 54386110

IUPAC4-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]-2-chlorobenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C(c2cc(Cl)cc(Cl)c2O)c2cc(Cl)cc(Cl)c2O)cc1Cl
InChIInChI=1S/C19H11Cl5O5S/c20-9-4-11(18(25)14(23)6-9)17(12-5-10(21)7-15(24)19(12)26)8-1-2-16(13(22)3-8)30(27,28)29/h1-7,17,25-26H,(H,27,28,29)
InChIKeyVDJDBDXBMVNOTG-UHFFFAOYSA-N
MW528.62 g/mol
LogP6.79
Rot. Bonds4

About 4-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]-2-chlorobenzenesulfonic acid

4-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]-2-chlorobenzenesulfonic acid (PubChem CID 54386110) has the molecular formula C19H11Cl5O5S and a molecular weight of 528.62 g/mol. Its IUPAC name is 4-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]-2-chlorobenzenesulfonic acid.

Molecular Properties

Compound Name4-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]-2-chlorobenzenesulfonic acid
PubChem CID54386110
Molecular FormulaC19H11Cl5O5S
Molecular Weight528.62 g/mol
Exact Mass525.88
IUPAC Name4-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]-2-chlorobenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C(c2cc(Cl)cc(Cl)c2O)c2cc(Cl)cc(Cl)c2O)cc1Cl
InChIInChI=1S/C19H11Cl5O5S/c20-9-4-11(18(25)14(23)6-9)17(12-5-10(21)7-15(24)19(12)26)8-1-2-16(13(22)3-8)30(27,28)29/h1-7,17,25-26H,(H,27,28,29)
InChIKeyVDJDBDXBMVNOTG-UHFFFAOYSA-N
XLogP6.79
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 56.79
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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Related Compounds

sodium;2,4-dichlorobenzenesulfonic acid;hydride
CID 173175851
3,5-Dichloro-2-hydroxybenzenesulfonic acid disodium salt
CID 87271498
2-(1-amino-2-fluoroethyl)-4,6-dichlorophenol
CID 130059324
2-(3,5-dichloro-2-hydroxyphenyl)-2-hydroxyethanethial
CID 91880242
3-chloro-4-hydroxynaphthalene-1-sulfonic acid
CID 87294713
2-[1-(3,5-dichlorophenyl)ethyl]-4-methylbenzenesulfonic acid
CID 175332727
barium(2+);bis(3,5-dichloro-2-hydroxybenzenesulfonate)
CID 139842253
3,5-dichloro-2-[(2,4-dichloro-6-sulfophenyl)methyl]benzenesulfonic acid
CID 123208579
2-[(1S)-1-aminoethyl]-4,6-dichlorophenol;hydrochloride
CID 171217209
3,5-dichloro-2-hydroxy-N-(2-hydroxy-2-phenylethyl)-N-methylbenzenesulfonamide
CID 3261239
CID 87064436
CID 87064436
barium(2+);2,5-dichlorobenzenesulfonic acid;hydride
CID 173437131

Frequently Asked Questions

What is the IUPAC name of 4-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]-2-chlorobenzenesulfonic acid?
The IUPAC name of 4-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]-2-chlorobenzenesulfonic acid (CID 54386110) is 4-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]-2-chlorobenzenesulfonic acid.
What is the SMILES notation for 4-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]-2-chlorobenzenesulfonic acid?
The canonical SMILES for 4-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]-2-chlorobenzenesulfonic acid is O=S(=O)(O)c1ccc(C(c2cc(Cl)cc(Cl)c2O)c2cc(Cl)cc(Cl)c2O)cc1Cl.
What is the InChIKey of 4-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]-2-chlorobenzenesulfonic acid?
The InChIKey is VDJDBDXBMVNOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl5O5S/c20-9-4-11(18(25)14(23)6-9)17(12-5-10(21)7-15(24)19(12)26)8-1-2-16(13(22)3-8)30(27,28)29/h1-7,17,25-26H,(H,27,28,29).
What are the key properties of 4-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]-2-chlorobenzenesulfonic acid?
4-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]-2-chlorobenzenesulfonic acid has a molecular weight of 528.62 g/mol, XLogP of 6.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]-2-chlorobenzenesulfonic acid is sourced from PubChem (CID 54386110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).