sodium 2-acetyloxy-5-dodecylbenzenesulfonate

C20H31NaO5S — CID 23674838

IUPACsodium 2-acetyloxy-5-dodecylbenzenesulfonate
SMILESCCCCCCCCCCCCc1ccc(OC(C)=O)c(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C20H32O5S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-18-14-15-19(25-17(2)21)20(16-18)26(22,23)24;/h14-16H,3-13H2,1-2H3,(H,22,23,24);/q;+1/p-1
InChIKeyCBKPLQPPVOYVTN-UHFFFAOYSA-M
MW406.52 g/mol
LogP1.98
Rot. Bonds13

About sodium 2-acetyloxy-5-dodecylbenzenesulfonate

sodium 2-acetyloxy-5-dodecylbenzenesulfonate (PubChem CID 23674838) has the molecular formula C20H31NaO5S and a molecular weight of 406.52 g/mol. Its IUPAC name is sodium 2-acetyloxy-5-dodecylbenzenesulfonate.

Molecular Properties

Compound Namesodium 2-acetyloxy-5-dodecylbenzenesulfonate
PubChem CID23674838
Molecular FormulaC20H31NaO5S
Molecular Weight406.52 g/mol
Exact Mass406.18
IUPAC Namesodium 2-acetyloxy-5-dodecylbenzenesulfonate
SMILESCCCCCCCCCCCCc1ccc(OC(C)=O)c(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C20H32O5S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-18-14-15-19(25-17(2)21)20(16-18)26(22,23)24;/h14-16H,3-13H2,1-2H3,(H,22,23,24);/q;+1/p-1
InChIKeyCBKPLQPPVOYVTN-UHFFFAOYSA-M
XLogP1.98
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-acetyloxybenzenesulfonate;dimethyl(nonyl)azanium
CID 142670795
sodium 3,6-didecylnaphthalene-1-sulfonate
CID 101324336
calcium 5-dodecyl-2-(3-sulfonatophenoxy)benzenesulfonate
CID 58843945
sodium 3,7-di(tridecyl)naphthalene-1-sulfonate
CID 101324398
[2-(N-acetyloxy-C-methylcarbonimidoyl)-5-nonylphenyl] acetate
CID 123925054
5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid
CID 91030401
calcium bis(3,6-di(undecyl)naphthalene-1-sulfonate)
CID 101324641
calcium bis(3,6-di(nonyl)naphthalene-1-sulfonate)
CID 101324601
(6-octylnaphthalen-2-yl) acetate
CID 23026286
(4-decylphenyl) acetate
CID 57064765
sodium 1,7-di(tridecyl)naphthalene-2-sulfonate
CID 101325166
sodium 1,7-dioctylnaphthalene-2-sulfonate
CID 101325061

Frequently Asked Questions

What is the IUPAC name of sodium 2-acetyloxy-5-dodecylbenzenesulfonate?
The IUPAC name of sodium 2-acetyloxy-5-dodecylbenzenesulfonate (CID 23674838) is sodium 2-acetyloxy-5-dodecylbenzenesulfonate.
What is the SMILES notation for sodium 2-acetyloxy-5-dodecylbenzenesulfonate?
The canonical SMILES for sodium 2-acetyloxy-5-dodecylbenzenesulfonate is CCCCCCCCCCCCc1ccc(OC(C)=O)c(S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 2-acetyloxy-5-dodecylbenzenesulfonate?
The InChIKey is CBKPLQPPVOYVTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H32O5S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-18-14-15-19(25-17(2)21)20(16-18)26(22,23)24;/h14-16H,3-13H2,1-2H3,(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium 2-acetyloxy-5-dodecylbenzenesulfonate?
sodium 2-acetyloxy-5-dodecylbenzenesulfonate has a molecular weight of 406.52 g/mol, XLogP of 1.98, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-acetyloxy-5-dodecylbenzenesulfonate is sourced from PubChem (CID 23674838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).