sodium 3,5-dichloro-2-hydroxy-4-methylbenzenesulfonic acid

C7H6Cl2NaO4S+ — CID 164511843

IUPACsodium 3,5-dichloro-2-hydroxy-4-methylbenzenesulfonic acid
SMILESCc1c(Cl)cc(S(=O)(=O)O)c(O)c1Cl.[Na+]
InChIInChI=1S/C7H6Cl2O4S.Na/c1-3-4(8)2-5(14(11,12)13)7(10)6(3)9;/h2,10H,1H3,(H,11,12,13);/q;+1
InChIKeyKPTUGWHDNJZNKW-UHFFFAOYSA-N
MW280.08 g/mol
LogP-0.74
Rot. Bonds1

About sodium 3,5-dichloro-2-hydroxy-4-methylbenzenesulfonic acid

sodium 3,5-dichloro-2-hydroxy-4-methylbenzenesulfonic acid (PubChem CID 164511843) has the molecular formula C7H6Cl2NaO4S+ and a molecular weight of 280.08 g/mol. Its IUPAC name is sodium 3,5-dichloro-2-hydroxy-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namesodium 3,5-dichloro-2-hydroxy-4-methylbenzenesulfonic acid
PubChem CID164511843
Molecular FormulaC7H6Cl2NaO4S+
Molecular Weight280.08 g/mol
Exact Mass278.93
IUPAC Namesodium 3,5-dichloro-2-hydroxy-4-methylbenzenesulfonic acid
SMILESCc1c(Cl)cc(S(=O)(=O)O)c(O)c1Cl.[Na+]
InChIInChI=1S/C7H6Cl2O4S.Na/c1-3-4(8)2-5(14(11,12)13)7(10)6(3)9;/h2,10H,1H3,(H,11,12,13);/q;+1
InChIKeyKPTUGWHDNJZNKW-UHFFFAOYSA-N
XLogP-0.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.08
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3,5-dichloro-2-hydroxy-4-methylbenzenesulfonic acid?
The IUPAC name of sodium 3,5-dichloro-2-hydroxy-4-methylbenzenesulfonic acid (CID 164511843) is sodium 3,5-dichloro-2-hydroxy-4-methylbenzenesulfonic acid.
What is the SMILES notation for sodium 3,5-dichloro-2-hydroxy-4-methylbenzenesulfonic acid?
The canonical SMILES for sodium 3,5-dichloro-2-hydroxy-4-methylbenzenesulfonic acid is Cc1c(Cl)cc(S(=O)(=O)O)c(O)c1Cl.[Na+].
What is the InChIKey of sodium 3,5-dichloro-2-hydroxy-4-methylbenzenesulfonic acid?
The InChIKey is KPTUGWHDNJZNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2O4S.Na/c1-3-4(8)2-5(14(11,12)13)7(10)6(3)9;/h2,10H,1H3,(H,11,12,13);/q;+1.
What are the key properties of sodium 3,5-dichloro-2-hydroxy-4-methylbenzenesulfonic acid?
sodium 3,5-dichloro-2-hydroxy-4-methylbenzenesulfonic acid has a molecular weight of 280.08 g/mol, XLogP of -0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,5-dichloro-2-hydroxy-4-methylbenzenesulfonic acid is sourced from PubChem (CID 164511843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).