sodium 4-(3-methylphenyl)benzenesulfonate

C13H11NaO3S — CID 46741396

IUPACsodium 4-(3-methylphenyl)benzenesulfonate
SMILESCc1cccc(-c2ccc(S(=O)(=O)[O-])cc2)c1.[Na+]
InChIInChI=1S/C13H12O3S.Na/c1-10-3-2-4-12(9-10)11-5-7-13(8-6-11)17(14,15)16;/h2-9H,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyIWKRIULVBUGAFR-UHFFFAOYSA-M
MW270.29 g/mol
LogP-0.43
Rot. Bonds2

About sodium 4-(3-methylphenyl)benzenesulfonate

sodium 4-(3-methylphenyl)benzenesulfonate (PubChem CID 46741396) has the molecular formula C13H11NaO3S and a molecular weight of 270.29 g/mol. Its IUPAC name is sodium 4-(3-methylphenyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-(3-methylphenyl)benzenesulfonate
PubChem CID46741396
Molecular FormulaC13H11NaO3S
Molecular Weight270.29 g/mol
Exact Mass270.03
IUPAC Namesodium 4-(3-methylphenyl)benzenesulfonate
SMILESCc1cccc(-c2ccc(S(=O)(=O)[O-])cc2)c1.[Na+]
InChIInChI=1S/C13H12O3S.Na/c1-10-3-2-4-12(9-10)11-5-7-13(8-6-11)17(14,15)16;/h2-9H,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyIWKRIULVBUGAFR-UHFFFAOYSA-M
XLogP-0.43
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 5-0.43
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

sodium 3-methylbenzenesulfonate
CID 23684709
sodium 4-[3-(trifluoromethyl)phenyl]benzenesulfonate
CID 46741398
disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
CID 139048064
methane;1-methyl-3-(4-methylphenyl)benzene
CID 158328523
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 58879503
1-methyl-3-[4-[3-(4-methylphenyl)phenyl]phenyl]benzene
CID 58892418
ethane;1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 142439051
1-methyl-3-[3-[3-(4-phenylphenyl)phenyl]phenyl]benzene
CID 153438411
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810

Frequently Asked Questions

What is the IUPAC name of sodium 4-(3-methylphenyl)benzenesulfonate?
The IUPAC name of sodium 4-(3-methylphenyl)benzenesulfonate (CID 46741396) is sodium 4-(3-methylphenyl)benzenesulfonate.
What is the SMILES notation for sodium 4-(3-methylphenyl)benzenesulfonate?
The canonical SMILES for sodium 4-(3-methylphenyl)benzenesulfonate is Cc1cccc(-c2ccc(S(=O)(=O)[O-])cc2)c1.[Na+].
What is the InChIKey of sodium 4-(3-methylphenyl)benzenesulfonate?
The InChIKey is IWKRIULVBUGAFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12O3S.Na/c1-10-3-2-4-12(9-10)11-5-7-13(8-6-11)17(14,15)16;/h2-9H,1H3,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 4-(3-methylphenyl)benzenesulfonate?
sodium 4-(3-methylphenyl)benzenesulfonate has a molecular weight of 270.29 g/mol, XLogP of -0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(3-methylphenyl)benzenesulfonate is sourced from PubChem (CID 46741396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).