sodium;benzenesulfonic acid;chloroethane

C8H10ClNaO3S — CID 175093341

IUPACsodium;benzenesulfonic acid;chloroethane
SMILESO=S(=O)(O)c1ccccc1.[CH2-]CCl.[Na+]
InChIInChI=1S/C6H6O3S.C2H4Cl.Na/c7-10(8,9)6-4-2-1-3-5-6;1-2-3;/h1-5H,(H,7,8,9);1-2H2;/q;-1;+1
InChIKeyUGDPMYDZXWDDDF-UHFFFAOYSA-N
MW244.67 g/mol
LogP-1.00
Rot. Bonds1

About sodium;benzenesulfonic acid;chloroethane

sodium;benzenesulfonic acid;chloroethane (PubChem CID 175093341) has the molecular formula C8H10ClNaO3S and a molecular weight of 244.67 g/mol. Its IUPAC name is sodium;benzenesulfonic acid;chloroethane.

Molecular Properties

Compound Namesodium;benzenesulfonic acid;chloroethane
PubChem CID175093341
Molecular FormulaC8H10ClNaO3S
Molecular Weight244.67 g/mol
Exact Mass243.99
IUPAC Namesodium;benzenesulfonic acid;chloroethane
SMILESO=S(=O)(O)c1ccccc1.[CH2-]CCl.[Na+]
InChIInChI=1S/C6H6O3S.C2H4Cl.Na/c7-10(8,9)6-4-2-1-3-5-6;1-2-3;/h1-5H,(H,7,8,9);1-2H2;/q;-1;+1
InChIKeyUGDPMYDZXWDDDF-UHFFFAOYSA-N
XLogP-1.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;benzenesulfonic acid;chloroethane?
The IUPAC name of sodium;benzenesulfonic acid;chloroethane (CID 175093341) is sodium;benzenesulfonic acid;chloroethane.
What is the SMILES notation for sodium;benzenesulfonic acid;chloroethane?
The canonical SMILES for sodium;benzenesulfonic acid;chloroethane is O=S(=O)(O)c1ccccc1.[CH2-]CCl.[Na+].
What is the InChIKey of sodium;benzenesulfonic acid;chloroethane?
The InChIKey is UGDPMYDZXWDDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S.C2H4Cl.Na/c7-10(8,9)6-4-2-1-3-5-6;1-2-3;/h1-5H,(H,7,8,9);1-2H2;/q;-1;+1.
What are the key properties of sodium;benzenesulfonic acid;chloroethane?
sodium;benzenesulfonic acid;chloroethane has a molecular weight of 244.67 g/mol, XLogP of -1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzenesulfonic acid;chloroethane is sourced from PubChem (CID 175093341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).