sodium 3-(4-dodecylphenoxy)-3-hydroxypropane-1-sulfonate

C21H35NaO5S — CID 141171179

IUPACsodium 3-(4-dodecylphenoxy)-3-hydroxypropane-1-sulfonate
SMILESCCCCCCCCCCCCc1ccc(OC(O)CCS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C21H36O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)26-21(22)17-18-27(23,24)25;/h13-16,21-22H,2-12,17-18H2,1H3,(H,23,24,25);/q;+1/p-1
InChIKeyGRYUOZAEQYHRBU-UHFFFAOYSA-M
MW422.56 g/mol
LogP1.79
Rot. Bonds16

About sodium 3-(4-dodecylphenoxy)-3-hydroxypropane-1-sulfonate

sodium 3-(4-dodecylphenoxy)-3-hydroxypropane-1-sulfonate (PubChem CID 141171179) has the molecular formula C21H35NaO5S and a molecular weight of 422.56 g/mol. Its IUPAC name is sodium 3-(4-dodecylphenoxy)-3-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(4-dodecylphenoxy)-3-hydroxypropane-1-sulfonate
PubChem CID141171179
Molecular FormulaC21H35NaO5S
Molecular Weight422.56 g/mol
Exact Mass422.21
IUPAC Namesodium 3-(4-dodecylphenoxy)-3-hydroxypropane-1-sulfonate
SMILESCCCCCCCCCCCCc1ccc(OC(O)CCS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C21H36O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)26-21(22)17-18-27(23,24)25;/h13-16,21-22H,2-12,17-18H2,1H3,(H,23,24,25);/q;+1/p-1
InChIKeyGRYUOZAEQYHRBU-UHFFFAOYSA-M
XLogP1.79
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 1-(4-nonylphenoxy)butane-1-sulfonate
CID 23679654
sodium 2-(4-octylphenoxy)ethanesulfonate
CID 22947527
1-(4-octylphenoxy)pentane-1,5-diol
CID 67675377
sodium 3-[2-[2-[2-(4-tridecylphenoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonate
CID 23522406
potassium 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonate
CID 3488058
1-[4-[(E)-2-(4-hexylsulfonylphenyl)ethenyl]phenoxy]hexan-1-ol
CID 89293910
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
bis(4-pentylphenyl) sulfate
CID 69378529
(4-nonylphenyl) hydrogen sulfate
CID 18186063
2-(4-octylphenoxy)propanoic acid
CID 158773320
1-(4-nonylphenoxy)propane-1,2,3-triol
CID 19848413
sodium;hydride;(4-nonylphenyl) propane-1-sulfonate
CID 175247982

Frequently Asked Questions

What is the IUPAC name of sodium 3-(4-dodecylphenoxy)-3-hydroxypropane-1-sulfonate?
The IUPAC name of sodium 3-(4-dodecylphenoxy)-3-hydroxypropane-1-sulfonate (CID 141171179) is sodium 3-(4-dodecylphenoxy)-3-hydroxypropane-1-sulfonate.
What is the SMILES notation for sodium 3-(4-dodecylphenoxy)-3-hydroxypropane-1-sulfonate?
The canonical SMILES for sodium 3-(4-dodecylphenoxy)-3-hydroxypropane-1-sulfonate is CCCCCCCCCCCCc1ccc(OC(O)CCS(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 3-(4-dodecylphenoxy)-3-hydroxypropane-1-sulfonate?
The InChIKey is GRYUOZAEQYHRBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H36O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)26-21(22)17-18-27(23,24)25;/h13-16,21-22H,2-12,17-18H2,1H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium 3-(4-dodecylphenoxy)-3-hydroxypropane-1-sulfonate?
sodium 3-(4-dodecylphenoxy)-3-hydroxypropane-1-sulfonate has a molecular weight of 422.56 g/mol, XLogP of 1.79, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(4-dodecylphenoxy)-3-hydroxypropane-1-sulfonate is sourced from PubChem (CID 141171179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).