sodium 2-(4-decylphenoxy)-6-sulfophenolate

C22H29NaO5S — CID 101295069

IUPACsodium 2-(4-decylphenoxy)-6-sulfophenolate
SMILESCCCCCCCCCCc1ccc(Oc2cccc(S(=O)(=O)O)c2[O-])cc1.[Na+]
InChIInChI=1S/C22H30O5S.Na/c1-2-3-4-5-6-7-8-9-11-18-14-16-19(17-15-18)27-20-12-10-13-21(22(20)23)28(24,25)26;/h10,12-17,23H,2-9,11H2,1H3,(H,24,25,26);/q;+1/p-1
InChIKeyIJQHIEHBEIUJSW-UHFFFAOYSA-M
MW428.53 g/mol
LogP2.49
Rot. Bonds12

About sodium 2-(4-decylphenoxy)-6-sulfophenolate

sodium 2-(4-decylphenoxy)-6-sulfophenolate (PubChem CID 101295069) has the molecular formula C22H29NaO5S and a molecular weight of 428.53 g/mol. Its IUPAC name is sodium 2-(4-decylphenoxy)-6-sulfophenolate.

Molecular Properties

Compound Namesodium 2-(4-decylphenoxy)-6-sulfophenolate
PubChem CID101295069
Molecular FormulaC22H29NaO5S
Molecular Weight428.53 g/mol
Exact Mass428.16
IUPAC Namesodium 2-(4-decylphenoxy)-6-sulfophenolate
SMILESCCCCCCCCCCc1ccc(Oc2cccc(S(=O)(=O)O)c2[O-])cc1.[Na+]
InChIInChI=1S/C22H30O5S.Na/c1-2-3-4-5-6-7-8-9-11-18-14-16-19(17-15-18)27-20-12-10-13-21(22(20)23)28(24,25)26;/h10,12-17,23H,2-9,11H2,1H3,(H,24,25,26);/q;+1/p-1
InChIKeyIJQHIEHBEIUJSW-UHFFFAOYSA-M
XLogP2.49
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-(3-heptylphenoxy)-6-sulfophenolate
CID 101291825
2-hydroxy-3-(4-tetradecylphenoxy)benzenesulfonic acid
CID 101296988
sodium 4-(3-sulfo-2-tetradecylphenoxy)phenolate
CID 101296927
sodium 4-(4-heptylphenoxy)-3-sulfophenolate
CID 101291809
sodium 2-(4-dodecylphenoxy)benzenesulfonate
CID 23710651
potassium 4-(2-heptyl-3-sulfophenoxy)phenolate
CID 101291961
sodium 4-(2-sulfo-4-undecylphenoxy)phenolate
CID 101295471
sodium 5-(4-hexylphenoxy)-2-sulfophenolate
CID 101291427
sodium 3-heptyl-5-(2-sulfophenoxy)phenolate
CID 101291893
sodium 3-(2-sulfophenoxy)-5-undecylphenolate
CID 101295617
2-(4-hexylphenoxy)-4-hydroxybenzenesulfonic acid
CID 101291386
3-(4-hydroxyphenoxy)-2-octylbenzenesulfonic acid
CID 101293797

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-decylphenoxy)-6-sulfophenolate?
The IUPAC name of sodium 2-(4-decylphenoxy)-6-sulfophenolate (CID 101295069) is sodium 2-(4-decylphenoxy)-6-sulfophenolate.
What is the SMILES notation for sodium 2-(4-decylphenoxy)-6-sulfophenolate?
The canonical SMILES for sodium 2-(4-decylphenoxy)-6-sulfophenolate is CCCCCCCCCCc1ccc(Oc2cccc(S(=O)(=O)O)c2[O-])cc1.[Na+].
What is the InChIKey of sodium 2-(4-decylphenoxy)-6-sulfophenolate?
The InChIKey is IJQHIEHBEIUJSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H30O5S.Na/c1-2-3-4-5-6-7-8-9-11-18-14-16-19(17-15-18)27-20-12-10-13-21(22(20)23)28(24,25)26;/h10,12-17,23H,2-9,11H2,1H3,(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium 2-(4-decylphenoxy)-6-sulfophenolate?
sodium 2-(4-decylphenoxy)-6-sulfophenolate has a molecular weight of 428.53 g/mol, XLogP of 2.49, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-decylphenoxy)-6-sulfophenolate is sourced from PubChem (CID 101295069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).