sodium 4-[4-(2-butoxyethoxy)-4-oxobutanoyl]oxybenzenesulfonate

C16H21NaO8S — CID 110193235

IUPACsodium 4-[4-(2-butoxyethoxy)-4-oxobutanoyl]oxybenzenesulfonate
SMILESCCCCOCCOC(=O)CCC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C16H22O8S.Na/c1-2-3-10-22-11-12-23-15(17)8-9-16(18)24-13-4-6-14(7-5-13)25(19,20)21;/h4-7H,2-3,8-12H2,1H3,(H,19,20,21);/q;+1/p-1
InChIKeyAKZYRJHLWXOGSZ-UHFFFAOYSA-M
MW396.39 g/mol
LogP-1.36
Rot. Bonds11

About sodium 4-[4-(2-butoxyethoxy)-4-oxobutanoyl]oxybenzenesulfonate

sodium 4-[4-(2-butoxyethoxy)-4-oxobutanoyl]oxybenzenesulfonate (PubChem CID 110193235) has the molecular formula C16H21NaO8S and a molecular weight of 396.39 g/mol. Its IUPAC name is sodium 4-[4-(2-butoxyethoxy)-4-oxobutanoyl]oxybenzenesulfonate.

Molecular Properties

Compound Namesodium 4-[4-(2-butoxyethoxy)-4-oxobutanoyl]oxybenzenesulfonate
PubChem CID110193235
Molecular FormulaC16H21NaO8S
Molecular Weight396.39 g/mol
Exact Mass396.09
IUPAC Namesodium 4-[4-(2-butoxyethoxy)-4-oxobutanoyl]oxybenzenesulfonate
SMILESCCCCOCCOC(=O)CCC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C16H22O8S.Na/c1-2-3-10-22-11-12-23-15(17)8-9-16(18)24-13-4-6-14(7-5-13)25(19,20)21;/h4-7H,2-3,8-12H2,1H3,(H,19,20,21);/q;+1/p-1
InChIKeyAKZYRJHLWXOGSZ-UHFFFAOYSA-M
XLogP-1.36
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 5-1.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze sodium 4-[4-(2-butoxyethoxy)-4-oxobutanoyl]oxybenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium bis(4-dodecanoyloxybenzenesulfonate)
CID 159059562
4-O-[4-(dimethylamino)phenyl] 1-O-[2-(2-hexoxyethoxy)ethyl] butanedioate
CID 59839532
sodium 4-(9-methoxy-9-oxononanoyl)oxybenzenesulfonate
CID 110193239
sodium 4-[5-(nonanoylamino)pentanoyloxy]benzenesulfonate
CID 23682249
4-O-(4-bromophenyl) 1-O-hexyl butanedioate
CID 91701472
sodium 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonate
CID 21129186
2-(2-butoxyethoxy)ethyl pentanoate
CID 57063058
4-O-(4-bromophenyl) 1-O-propyl butanedioate
CID 91702581
4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate
CID 91712260
sodium 4-undecoxybenzenesulfonate
CID 139816425
phenyl 5-butoxypentanoate
CID 174713962
4-hexanoyloxybenzenesulfonic acid
CID 12010409

Frequently Asked Questions

What is the IUPAC name of sodium 4-[4-(2-butoxyethoxy)-4-oxobutanoyl]oxybenzenesulfonate?
The IUPAC name of sodium 4-[4-(2-butoxyethoxy)-4-oxobutanoyl]oxybenzenesulfonate (CID 110193235) is sodium 4-[4-(2-butoxyethoxy)-4-oxobutanoyl]oxybenzenesulfonate.
What is the SMILES notation for sodium 4-[4-(2-butoxyethoxy)-4-oxobutanoyl]oxybenzenesulfonate?
The canonical SMILES for sodium 4-[4-(2-butoxyethoxy)-4-oxobutanoyl]oxybenzenesulfonate is CCCCOCCOC(=O)CCC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-[4-(2-butoxyethoxy)-4-oxobutanoyl]oxybenzenesulfonate?
The InChIKey is AKZYRJHLWXOGSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22O8S.Na/c1-2-3-10-22-11-12-23-15(17)8-9-16(18)24-13-4-6-14(7-5-13)25(19,20)21;/h4-7H,2-3,8-12H2,1H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 4-[4-(2-butoxyethoxy)-4-oxobutanoyl]oxybenzenesulfonate?
sodium 4-[4-(2-butoxyethoxy)-4-oxobutanoyl]oxybenzenesulfonate has a molecular weight of 396.39 g/mol, XLogP of -1.36, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[4-(2-butoxyethoxy)-4-oxobutanoyl]oxybenzenesulfonate is sourced from PubChem (CID 110193235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).