sodium 4-methylsulfanylbenzenesulfonate

C7H7NaO3S2 — CID 175409375

IUPACsodium 4-methylsulfanylbenzenesulfonate
SMILESCSc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C7H8O3S2.Na/c1-11-6-2-4-7(5-3-6)12(8,9)10;/h2-5H,1H3,(H,8,9,10);/q;+1/p-1
InChIKeyRSXXZWUXAJGJMA-UHFFFAOYSA-M
MW226.25 g/mol
LogP-1.68
Rot. Bonds2

About sodium 4-methylsulfanylbenzenesulfonate

sodium 4-methylsulfanylbenzenesulfonate (PubChem CID 175409375) has the molecular formula C7H7NaO3S2 and a molecular weight of 226.25 g/mol. Its IUPAC name is sodium 4-methylsulfanylbenzenesulfonate.

Molecular Properties

Compound Namesodium 4-methylsulfanylbenzenesulfonate
PubChem CID175409375
Molecular FormulaC7H7NaO3S2
Molecular Weight226.25 g/mol
Exact Mass225.97
IUPAC Namesodium 4-methylsulfanylbenzenesulfonate
SMILESCSc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C7H8O3S2.Na/c1-11-6-2-4-7(5-3-6)12(8,9)10;/h2-5H,1H3,(H,8,9,10);/q;+1/p-1
InChIKeyRSXXZWUXAJGJMA-UHFFFAOYSA-M
XLogP-1.68
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 5-1.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-sulfonatophenyl)ethynyl]benzenesulfonate
CID 101250013
disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate
CID 167311689
disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
CID 139048064
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylaniline
CID 133426455
gallium tris(4-fluorobenzenesulfonate)
CID 22604842
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
sodium;benzenesulfonate;hydrate
CID 23670746
benzenesulfonate;ethane
CID 91434520
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
lithium;sodium;bis(4-hydroxybenzenesulfonate)
CID 173430636

Frequently Asked Questions

What is the IUPAC name of sodium 4-methylsulfanylbenzenesulfonate?
The IUPAC name of sodium 4-methylsulfanylbenzenesulfonate (CID 175409375) is sodium 4-methylsulfanylbenzenesulfonate.
What is the SMILES notation for sodium 4-methylsulfanylbenzenesulfonate?
The canonical SMILES for sodium 4-methylsulfanylbenzenesulfonate is CSc1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-methylsulfanylbenzenesulfonate?
The InChIKey is RSXXZWUXAJGJMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O3S2.Na/c1-11-6-2-4-7(5-3-6)12(8,9)10;/h2-5H,1H3,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium 4-methylsulfanylbenzenesulfonate?
sodium 4-methylsulfanylbenzenesulfonate has a molecular weight of 226.25 g/mol, XLogP of -1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-methylsulfanylbenzenesulfonate is sourced from PubChem (CID 175409375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).