sodium 2-(4-octyl-2-sulfophenoxy)phenolate

C20H25NaO5S — CID 101293774

IUPACsodium 2-(4-octyl-2-sulfophenoxy)phenolate
SMILESCCCCCCCCc1ccc(Oc2ccccc2[O-])c(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C20H26O5S.Na/c1-2-3-4-5-6-7-10-16-13-14-19(20(15-16)26(22,23)24)25-18-12-9-8-11-17(18)21;/h8-9,11-15,21H,2-7,10H2,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyYGMASPSVNSKYMJ-UHFFFAOYSA-M
MW400.47 g/mol
LogP1.71
Rot. Bonds10

About sodium 2-(4-octyl-2-sulfophenoxy)phenolate

sodium 2-(4-octyl-2-sulfophenoxy)phenolate (PubChem CID 101293774) has the molecular formula C20H25NaO5S and a molecular weight of 400.47 g/mol. Its IUPAC name is sodium 2-(4-octyl-2-sulfophenoxy)phenolate.

Molecular Properties

Compound Namesodium 2-(4-octyl-2-sulfophenoxy)phenolate
PubChem CID101293774
Molecular FormulaC20H25NaO5S
Molecular Weight400.47 g/mol
Exact Mass400.13
IUPAC Namesodium 2-(4-octyl-2-sulfophenoxy)phenolate
SMILESCCCCCCCCc1ccc(Oc2ccccc2[O-])c(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C20H26O5S.Na/c1-2-3-4-5-6-7-10-16-13-14-19(20(15-16)26(22,23)24)25-18-12-9-8-11-17(18)21;/h8-9,11-15,21H,2-7,10H2,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyYGMASPSVNSKYMJ-UHFFFAOYSA-M
XLogP1.71
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 51.71
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 5-dodecyl-2-(2-sulfophenoxy)phenolate
CID 101296067
sodium 5-hexyl-2-(2-sulfophenoxy)phenolate
CID 101291495
calcium;5-decyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-decyl-2-(2-oxidophenoxy)benzenesulfonate
CID 101295314
calcium;5-hexyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-hexyl-2-(2-oxidophenoxy)benzenesulfonate
CID 101291342
potassium 2-(5-heptyl-2-sulfophenoxy)phenolate
CID 101291953
5-heptyl-2-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101291746
sodium 4-(2-sulfo-4-undecylphenoxy)phenolate
CID 101295471
sodium 3-(4-octyl-2-sulfophenoxy)phenolate
CID 101293776
2-(4-decyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101295108
sodium 3-sulfo-4-(2-undecylphenoxy)phenolate
CID 101295527
sodium 2-(3-heptyl-4-sulfophenoxy)phenolate
CID 101291793
sodium 2-(4-sulfo-3-undecylphenoxy)phenolate
CID 101295515

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-octyl-2-sulfophenoxy)phenolate?
The IUPAC name of sodium 2-(4-octyl-2-sulfophenoxy)phenolate (CID 101293774) is sodium 2-(4-octyl-2-sulfophenoxy)phenolate.
What is the SMILES notation for sodium 2-(4-octyl-2-sulfophenoxy)phenolate?
The canonical SMILES for sodium 2-(4-octyl-2-sulfophenoxy)phenolate is CCCCCCCCc1ccc(Oc2ccccc2[O-])c(S(=O)(=O)O)c1.[Na+].
What is the InChIKey of sodium 2-(4-octyl-2-sulfophenoxy)phenolate?
The InChIKey is YGMASPSVNSKYMJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26O5S.Na/c1-2-3-4-5-6-7-10-16-13-14-19(20(15-16)26(22,23)24)25-18-12-9-8-11-17(18)21;/h8-9,11-15,21H,2-7,10H2,1H3,(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium 2-(4-octyl-2-sulfophenoxy)phenolate?
sodium 2-(4-octyl-2-sulfophenoxy)phenolate has a molecular weight of 400.47 g/mol, XLogP of 1.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-octyl-2-sulfophenoxy)phenolate is sourced from PubChem (CID 101293774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).