sodium;deuterated water;4-methylbenzenesulfonate

C7H9NaO4S — CID 121303478

IUPACsodium;deuterated water;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.[2H]O[2H].[Na+]
InChIInChI=1S/C7H8O3S.Na.H2O/c1-6-2-4-7(5-3-6)11(8,9)10;;/h2-5H,1H3,(H,8,9,10);;1H2/q;+1;/p-1/i/hD2
InChIKeyQWXIVCIRWMNTJB-ZSJDYOACSA-M
MW214.21 g/mol
LogP-2.92
Rot. Bonds1

About sodium;deuterated water;4-methylbenzenesulfonate

sodium;deuterated water;4-methylbenzenesulfonate (PubChem CID 121303478) has the molecular formula C7H9NaO4S and a molecular weight of 214.21 g/mol. Its IUPAC name is sodium;deuterated water;4-methylbenzenesulfonate.

Molecular Properties

Compound Namesodium;deuterated water;4-methylbenzenesulfonate
PubChem CID121303478
Molecular FormulaC7H9NaO4S
Molecular Weight214.21 g/mol
Exact Mass214.02
IUPAC Namesodium;deuterated water;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.[2H]O[2H].[Na+]
InChIInChI=1S/C7H8O3S.Na.H2O/c1-6-2-4-7(5-3-6)11(8,9)10;;/h2-5H,1H3,(H,8,9,10);;1H2/q;+1;/p-1/i/hD2
InChIKeyQWXIVCIRWMNTJB-ZSJDYOACSA-M
XLogP-2.92
TPSA88.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 5-2.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

disodium;4-methylbenzenesulfonate;chloride
CID 140666429
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
sodium;2-aminoethanethiol;4-methylbenzenesulfonate
CID 175141667
disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
CID 139048064
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate
CID 22630629
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453

Frequently Asked Questions

What is the IUPAC name of sodium;deuterated water;4-methylbenzenesulfonate?
The IUPAC name of sodium;deuterated water;4-methylbenzenesulfonate (CID 121303478) is sodium;deuterated water;4-methylbenzenesulfonate.
What is the SMILES notation for sodium;deuterated water;4-methylbenzenesulfonate?
The canonical SMILES for sodium;deuterated water;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.[2H]O[2H].[Na+].
What is the InChIKey of sodium;deuterated water;4-methylbenzenesulfonate?
The InChIKey is QWXIVCIRWMNTJB-ZSJDYOACSA-M. The full InChI is InChI=1S/C7H8O3S.Na.H2O/c1-6-2-4-7(5-3-6)11(8,9)10;;/h2-5H,1H3,(H,8,9,10);;1H2/q;+1;/p-1/i/hD2.
What are the key properties of sodium;deuterated water;4-methylbenzenesulfonate?
sodium;deuterated water;4-methylbenzenesulfonate has a molecular weight of 214.21 g/mol, XLogP of -2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;deuterated water;4-methylbenzenesulfonate is sourced from PubChem (CID 121303478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).