CID 87064436

C6H4Cl2NaO3S — CID 87064436

IUPAC—
SMILESO=S(=O)(O)c1cc(Cl)ccc1Cl.[Na]
InChIInChI=1S/C6H4Cl2O3S.Na/c7-4-1-2-5(8)6(3-4)12(9,10)11;/h1-3H,(H,9,10,11);
InChIKeyBFPLFSYTCIDIQS-UHFFFAOYSA-N
MW250.06 g/mol
LogP1.86
Rot. Bonds1

About CID 87064436

CID 87064436 (PubChem CID 87064436) has the molecular formula C6H4Cl2NaO3S and a molecular weight of 250.06 g/mol.

Molecular Properties

Compound NameCID 87064436
PubChem CID87064436
Molecular FormulaC6H4Cl2NaO3S
Molecular Weight250.06 g/mol
Exact Mass248.92
IUPAC Name—
SMILESO=S(=O)(O)c1cc(Cl)ccc1Cl.[Na]
InChIInChI=1S/C6H4Cl2O3S.Na/c7-4-1-2-5(8)6(3-4)12(9,10)11;/h1-3H,(H,9,10,11);
InChIKeyBFPLFSYTCIDIQS-UHFFFAOYSA-N
XLogP1.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.06
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

barium(2+);2,5-dichlorobenzenesulfonic acid;hydride
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CID 141290321
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3,5-Dichloro-2-hydroxybenzenesulfonic acid disodium salt
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5-chloro-2-(2-hydroxyethyl)benzenesulfonic acid
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Frequently Asked Questions

What is the IUPAC name of CID 87064436?
The IUPAC name of CID 87064436 (CID 87064436) is not available.
What is the SMILES notation for CID 87064436?
The canonical SMILES for CID 87064436 is O=S(=O)(O)c1cc(Cl)ccc1Cl.[Na].
What is the InChIKey of CID 87064436?
The InChIKey is BFPLFSYTCIDIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2O3S.Na/c7-4-1-2-5(8)6(3-4)12(9,10)11;/h1-3H,(H,9,10,11);.
What are the key properties of CID 87064436?
CID 87064436 has a molecular weight of 250.06 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87064436 is sourced from PubChem (CID 87064436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).