sodium;3-chloro-4-methylsulfonyloxybenzenesulfonic acid;hydride

C7H8ClNaO6S2 — CID 173004517

IUPACsodium;3-chloro-4-methylsulfonyloxybenzenesulfonic acid;hydride
SMILESCS(=O)(=O)Oc1ccc(S(=O)(=O)O)cc1Cl.[H-].[Na+]
InChIInChI=1S/C7H7ClO6S2.Na.H/c1-15(9,10)14-7-3-2-5(4-6(7)8)16(11,12)13;;/h2-4H,1H3,(H,11,12,13);;/q;+1;-1
InChIKeyJHBMWAMRENBTEJ-UHFFFAOYSA-N
MW310.71 g/mol
LogP-1.96
Rot. Bonds3

About sodium;3-chloro-4-methylsulfonyloxybenzenesulfonic acid;hydride

sodium;3-chloro-4-methylsulfonyloxybenzenesulfonic acid;hydride (PubChem CID 173004517) has the molecular formula C7H8ClNaO6S2 and a molecular weight of 310.71 g/mol. Its IUPAC name is sodium;3-chloro-4-methylsulfonyloxybenzenesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;3-chloro-4-methylsulfonyloxybenzenesulfonic acid;hydride
PubChem CID173004517
Molecular FormulaC7H8ClNaO6S2
Molecular Weight310.71 g/mol
Exact Mass309.93
IUPAC Namesodium;3-chloro-4-methylsulfonyloxybenzenesulfonic acid;hydride
SMILESCS(=O)(=O)Oc1ccc(S(=O)(=O)O)cc1Cl.[H-].[Na+]
InChIInChI=1S/C7H7ClO6S2.Na.H/c1-15(9,10)14-7-3-2-5(4-6(7)8)16(11,12)13;;/h2-4H,1H3,(H,11,12,13);;/q;+1;-1
InChIKeyJHBMWAMRENBTEJ-UHFFFAOYSA-N
XLogP-1.96
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.71
LogP ≤ 5-1.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', '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;3-chloro-4-methylsulfonyloxybenzenesulfonic acid;hydride?
The IUPAC name of sodium;3-chloro-4-methylsulfonyloxybenzenesulfonic acid;hydride (CID 173004517) is sodium;3-chloro-4-methylsulfonyloxybenzenesulfonic acid;hydride.
What is the SMILES notation for sodium;3-chloro-4-methylsulfonyloxybenzenesulfonic acid;hydride?
The canonical SMILES for sodium;3-chloro-4-methylsulfonyloxybenzenesulfonic acid;hydride is CS(=O)(=O)Oc1ccc(S(=O)(=O)O)cc1Cl.[H-].[Na+].
What is the InChIKey of sodium;3-chloro-4-methylsulfonyloxybenzenesulfonic acid;hydride?
The InChIKey is JHBMWAMRENBTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO6S2.Na.H/c1-15(9,10)14-7-3-2-5(4-6(7)8)16(11,12)13;;/h2-4H,1H3,(H,11,12,13);;/q;+1;-1.
What are the key properties of sodium;3-chloro-4-methylsulfonyloxybenzenesulfonic acid;hydride?
sodium;3-chloro-4-methylsulfonyloxybenzenesulfonic acid;hydride has a molecular weight of 310.71 g/mol, XLogP of -1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-chloro-4-methylsulfonyloxybenzenesulfonic acid;hydride is sourced from PubChem (CID 173004517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).