sodium 2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonate

C19H11Cl4NaO5S — CID 23688484

IUPACsodium 2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1C(c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O.[Na+]
InChIInChI=1S/C19H12Cl4O5S.Na/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);/q;+1/p-1
InChIKeyHNTNBFWCACDSSS-UHFFFAOYSA-M
MW516.16 g/mol
LogP2.80
Rot. Bonds4

About sodium 2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonate

sodium 2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonate (PubChem CID 23688484) has the molecular formula C19H11Cl4NaO5S and a molecular weight of 516.16 g/mol. Its IUPAC name is sodium 2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonate
PubChem CID23688484
Molecular FormulaC19H11Cl4NaO5S
Molecular Weight516.16 g/mol
Exact Mass513.90
IUPAC Namesodium 2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1C(c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O.[Na+]
InChIInChI=1S/C19H12Cl4O5S.Na/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);/q;+1/p-1
InChIKeyHNTNBFWCACDSSS-UHFFFAOYSA-M
XLogP2.80
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.16
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 sodium 2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonate?
The IUPAC name of sodium 2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonate (CID 23688484) is sodium 2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonate.
What is the SMILES notation for sodium 2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonate?
The canonical SMILES for sodium 2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonate is O=S(=O)([O-])c1ccccc1C(c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O.[Na+].
What is the InChIKey of sodium 2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonate?
The InChIKey is HNTNBFWCACDSSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H12Cl4O5S.Na/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);/q;+1/p-1.
What are the key properties of sodium 2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonate?
sodium 2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonate has a molecular weight of 516.16 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonate is sourced from PubChem (CID 23688484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).