sodium 3-decyl-5-(3-sulfophenoxy)phenolate

C22H29NaO5S — CID 101295137

IUPACsodium 3-decyl-5-(3-sulfophenoxy)phenolate
SMILESCCCCCCCCCCc1cc([O-])cc(Oc2cccc(S(=O)(=O)O)c2)c1.[Na+]
InChIInChI=1S/C22H30O5S.Na/c1-2-3-4-5-6-7-8-9-11-18-14-19(23)16-21(15-18)27-20-12-10-13-22(17-20)28(24,25)26;/h10,12-17,23H,2-9,11H2,1H3,(H,24,25,26);/q;+1/p-1
InChIKeyGDKSCRSGWPVYGE-UHFFFAOYSA-M
MW428.53 g/mol
LogP2.49
Rot. Bonds12

About sodium 3-decyl-5-(3-sulfophenoxy)phenolate

sodium 3-decyl-5-(3-sulfophenoxy)phenolate (PubChem CID 101295137) has the molecular formula C22H29NaO5S and a molecular weight of 428.53 g/mol. Its IUPAC name is sodium 3-decyl-5-(3-sulfophenoxy)phenolate.

Molecular Properties

Compound Namesodium 3-decyl-5-(3-sulfophenoxy)phenolate
PubChem CID101295137
Molecular FormulaC22H29NaO5S
Molecular Weight428.53 g/mol
Exact Mass428.16
IUPAC Namesodium 3-decyl-5-(3-sulfophenoxy)phenolate
SMILESCCCCCCCCCCc1cc([O-])cc(Oc2cccc(S(=O)(=O)O)c2)c1.[Na+]
InChIInChI=1S/C22H30O5S.Na/c1-2-3-4-5-6-7-8-9-11-18-14-19(23)16-21(15-18)27-20-12-10-13-22(17-20)28(24,25)26;/h10,12-17,23H,2-9,11H2,1H3,(H,24,25,26);/q;+1/p-1
InChIKeyGDKSCRSGWPVYGE-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

calcium;3-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid;3-(3-dodecyl-5-oxidophenoxy)benzenesulfonate
CID 101296348
potassium 3-(3-heptyl-5-sulfophenoxy)phenolate
CID 101291966
potassium 3-sulfo-5-(3-undecylphenoxy)phenolate
CID 101295720
sodium 4-(3-decyl-5-sulfophenoxy)phenolate
CID 101295021
sodium 3-(4-octylphenoxy)-5-sulfophenolate
CID 101293868
3-(3-hydroxyphenoxy)-5-nonylbenzenesulfonic acid
CID 101294227
sodium 4-decyl-2-(3-sulfophenoxy)phenolate
CID 101295115
calcium;3-(3-hydroxyphenoxy)-5-tetradecylbenzenesulfonic acid;3-(3-oxidophenoxy)-5-tetradecylbenzenesulfonate
CID 101297248
calcium;3-decyl-5-(3-hydroxyphenoxy)benzenesulfonic acid;3-decyl-5-(3-oxidophenoxy)benzenesulfonate
CID 101295330
sodium 5-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296529
sodium 2-(3-nonylphenoxy)-5-sulfophenolate
CID 101294298
sodium 3-(2-sulfophenoxy)-5-undecylphenolate
CID 101295617

Frequently Asked Questions

What is the IUPAC name of sodium 3-decyl-5-(3-sulfophenoxy)phenolate?
The IUPAC name of sodium 3-decyl-5-(3-sulfophenoxy)phenolate (CID 101295137) is sodium 3-decyl-5-(3-sulfophenoxy)phenolate.
What is the SMILES notation for sodium 3-decyl-5-(3-sulfophenoxy)phenolate?
The canonical SMILES for sodium 3-decyl-5-(3-sulfophenoxy)phenolate is CCCCCCCCCCc1cc([O-])cc(Oc2cccc(S(=O)(=O)O)c2)c1.[Na+].
What is the InChIKey of sodium 3-decyl-5-(3-sulfophenoxy)phenolate?
The InChIKey is GDKSCRSGWPVYGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H30O5S.Na/c1-2-3-4-5-6-7-8-9-11-18-14-19(23)16-21(15-18)27-20-12-10-13-22(17-20)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 3-decyl-5-(3-sulfophenoxy)phenolate?
sodium 3-decyl-5-(3-sulfophenoxy)phenolate 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 3-decyl-5-(3-sulfophenoxy)phenolate is sourced from PubChem (CID 101295137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).