sodium 2,5-bis(2-acetyloxyethyl)benzenesulfonate

C14H17NaO7S — CID 140755927

IUPACsodium 2,5-bis(2-acetyloxyethyl)benzenesulfonate
SMILESCC(=O)OCCc1ccc(CCOC(C)=O)c(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C14H18O7S.Na/c1-10(15)20-7-5-12-3-4-13(6-8-21-11(2)16)14(9-12)22(17,18)19;/h3-4,9H,5-8H2,1-2H3,(H,17,18,19);/q;+1/p-1
InChIKeyFZZTXYLTSHTXIA-UHFFFAOYSA-M
MW352.34 g/mol
LogP-2.19
Rot. Bonds7

About sodium 2,5-bis(2-acetyloxyethyl)benzenesulfonate

sodium 2,5-bis(2-acetyloxyethyl)benzenesulfonate (PubChem CID 140755927) has the molecular formula C14H17NaO7S and a molecular weight of 352.34 g/mol. Its IUPAC name is sodium 2,5-bis(2-acetyloxyethyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 2,5-bis(2-acetyloxyethyl)benzenesulfonate
PubChem CID140755927
Molecular FormulaC14H17NaO7S
Molecular Weight352.34 g/mol
Exact Mass352.06
IUPAC Namesodium 2,5-bis(2-acetyloxyethyl)benzenesulfonate
SMILESCC(=O)OCCc1ccc(CCOC(C)=O)c(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C14H18O7S.Na/c1-10(15)20-7-5-12-3-4-13(6-8-21-11(2)16)14(9-12)22(17,18)19;/h3-4,9H,5-8H2,1-2H3,(H,17,18,19);/q;+1/p-1
InChIKeyFZZTXYLTSHTXIA-UHFFFAOYSA-M
XLogP-2.19
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 5-2.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorosulfonylphenyl)ethyl acetate
CID 84710851
2-[4-(hydroxymethyl)-3-iodophenyl]ethyl acetate
CID 164715519
sodium 2-acetyloxy-5-dodecylbenzenesulfonate
CID 23674838
2-(3-chloro-4-hydroxyphenyl)ethyl acetate
CID 139884995
2-(3-methoxy-4-methylphenyl)ethyl acetate
CID 58508848
2-phenylethyl acetate
CID 7654
2-azulen-6-ylethyl acetate
CID 593065
2-(4-butylphenyl)ethyl acetate
CID 91655434
2-[3-(2-bromoethyl)phenyl]ethyl acetate
CID 174492765
2-(3-iodo-4-methoxyphenyl)ethyl acetate
CID 121223074
2-(1,3-dioxo-2-benzofuran-5-yl)ethyl acetate
CID 175552750
acetic acid;2-phenylethyl acetate
CID 174791962

Frequently Asked Questions

What is the IUPAC name of sodium 2,5-bis(2-acetyloxyethyl)benzenesulfonate?
The IUPAC name of sodium 2,5-bis(2-acetyloxyethyl)benzenesulfonate (CID 140755927) is sodium 2,5-bis(2-acetyloxyethyl)benzenesulfonate.
What is the SMILES notation for sodium 2,5-bis(2-acetyloxyethyl)benzenesulfonate?
The canonical SMILES for sodium 2,5-bis(2-acetyloxyethyl)benzenesulfonate is CC(=O)OCCc1ccc(CCOC(C)=O)c(S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 2,5-bis(2-acetyloxyethyl)benzenesulfonate?
The InChIKey is FZZTXYLTSHTXIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18O7S.Na/c1-10(15)20-7-5-12-3-4-13(6-8-21-11(2)16)14(9-12)22(17,18)19;/h3-4,9H,5-8H2,1-2H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 2,5-bis(2-acetyloxyethyl)benzenesulfonate?
sodium 2,5-bis(2-acetyloxyethyl)benzenesulfonate has a molecular weight of 352.34 g/mol, XLogP of -2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,5-bis(2-acetyloxyethyl)benzenesulfonate is sourced from PubChem (CID 140755927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).