sodium 4-(1-hydroxyethyl)benzenesulfonate

C8H9NaO4S — CID 23692461

IUPACsodium 4-(1-hydroxyethyl)benzenesulfonate
SMILESCC(O)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C8H10O4S.Na/c1-6(9)7-2-4-8(5-3-7)13(10,11)12;/h2-6,9H,1H3,(H,10,11,12);/q;+1/p-1
InChIKeyMJLBJYQYEASSLL-UHFFFAOYSA-M
MW224.21 g/mol
LogP-2.35
Rot. Bonds2

About sodium 4-(1-hydroxyethyl)benzenesulfonate

sodium 4-(1-hydroxyethyl)benzenesulfonate (PubChem CID 23692461) has the molecular formula C8H9NaO4S and a molecular weight of 224.21 g/mol. Its IUPAC name is sodium 4-(1-hydroxyethyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-(1-hydroxyethyl)benzenesulfonate
PubChem CID23692461
Molecular FormulaC8H9NaO4S
Molecular Weight224.21 g/mol
Exact Mass224.01
IUPAC Namesodium 4-(1-hydroxyethyl)benzenesulfonate
SMILESCC(O)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C8H10O4S.Na/c1-6(9)7-2-4-8(5-3-7)13(10,11)12;/h2-6,9H,1H3,(H,10,11,12);/q;+1/p-1
InChIKeyMJLBJYQYEASSLL-UHFFFAOYSA-M
XLogP-2.35
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 5-2.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-(1-bromoethyl)benzenesulfonate
CID 118340130
ethane;(1S)-1-(4-methylsulfonylphenyl)ethanol
CID 143418064
4-[(2R)-butan-2-yl]benzenesulfonate
CID 140600971
4-(1-hydroxyethyl)-N-(2-methylcyclopropyl)benzenesulfonamide
CID 62409796
sodium 4-heptan-4-ylbenzenesulfonate
CID 164851730
1-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate
CID 175547526
lithium;sodium;bis(4-hydroxybenzenesulfonate)
CID 173430636
4-(1-hydroxyethyl)-N-phenylbenzenesulfonamide
CID 43507245
disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate
CID 167311689
disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
CID 139048064
4-(1-hydroxyethyl)-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 43546344
sodium 4-decan-2-ylbenzenesulfonate
CID 23691725

Frequently Asked Questions

What is the IUPAC name of sodium 4-(1-hydroxyethyl)benzenesulfonate?
The IUPAC name of sodium 4-(1-hydroxyethyl)benzenesulfonate (CID 23692461) is sodium 4-(1-hydroxyethyl)benzenesulfonate.
What is the SMILES notation for sodium 4-(1-hydroxyethyl)benzenesulfonate?
The canonical SMILES for sodium 4-(1-hydroxyethyl)benzenesulfonate is CC(O)c1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-(1-hydroxyethyl)benzenesulfonate?
The InChIKey is MJLBJYQYEASSLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O4S.Na/c1-6(9)7-2-4-8(5-3-7)13(10,11)12;/h2-6,9H,1H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 4-(1-hydroxyethyl)benzenesulfonate?
sodium 4-(1-hydroxyethyl)benzenesulfonate has a molecular weight of 224.21 g/mol, XLogP of -2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(1-hydroxyethyl)benzenesulfonate is sourced from PubChem (CID 23692461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).