sodium 4-hexyl-3-(2-sulfophenoxy)phenolate

C18H21NaO5S — CID 101291531

IUPACsodium 4-hexyl-3-(2-sulfophenoxy)phenolate
SMILESCCCCCCc1ccc([O-])cc1Oc1ccccc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C18H22O5S.Na/c1-2-3-4-5-8-14-11-12-15(19)13-17(14)23-16-9-6-7-10-18(16)24(20,21)22;/h6-7,9-13,19H,2-5,8H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKeyVUPDYCAQQPLYAM-UHFFFAOYSA-M
MW372.42 g/mol
LogP0.93
Rot. Bonds8

About sodium 4-hexyl-3-(2-sulfophenoxy)phenolate

sodium 4-hexyl-3-(2-sulfophenoxy)phenolate (PubChem CID 101291531) has the molecular formula C18H21NaO5S and a molecular weight of 372.42 g/mol. Its IUPAC name is sodium 4-hexyl-3-(2-sulfophenoxy)phenolate.

Molecular Properties

Compound Namesodium 4-hexyl-3-(2-sulfophenoxy)phenolate
PubChem CID101291531
Molecular FormulaC18H21NaO5S
Molecular Weight372.42 g/mol
Exact Mass372.10
IUPAC Namesodium 4-hexyl-3-(2-sulfophenoxy)phenolate
SMILESCCCCCCc1ccc([O-])cc1Oc1ccccc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C18H22O5S.Na/c1-2-3-4-5-8-14-11-12-15(19)13-17(14)23-16-9-6-7-10-18(16)24(20,21)22;/h6-7,9-13,19H,2-5,8H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKeyVUPDYCAQQPLYAM-UHFFFAOYSA-M
XLogP0.93
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 50.93
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 3-(2-octylphenoxy)-4-sulfophenolate
CID 101293840
sodium 4-(2-sulfophenoxy)-3-tetradecylphenolate
CID 101297035
sodium 3-sulfo-4-(2-undecylphenoxy)phenolate
CID 101295527
sodium 2-hexyl-5-(2-sulfophenoxy)phenolate
CID 101291519
sodium 2-heptyl-4-(2-sulfophenoxy)phenolate
CID 101291911
calcium;4-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid;4-oxido-2-(2-tridecylphenoxy)benzenesulfonate
CID 101296785
calcium;4-hydroxy-2-(2-nonylphenoxy)benzenesulfonic acid;2-(2-nonylphenoxy)-4-oxidobenzenesulfonate
CID 101294554
calcium;4-hydroxy-2-(2-octylphenoxy)benzenesulfonic acid;2-(2-octylphenoxy)-4-oxidobenzenesulfonate
CID 101293984
sodium 4-octyl-3-(4-sulfophenoxy)phenolate
CID 101294054
sodium 5-dodecyl-2-(2-sulfophenoxy)phenolate
CID 101296067
sodium 5-hexyl-2-(2-sulfophenoxy)phenolate
CID 101291495
2-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101295102

Frequently Asked Questions

What is the IUPAC name of sodium 4-hexyl-3-(2-sulfophenoxy)phenolate?
The IUPAC name of sodium 4-hexyl-3-(2-sulfophenoxy)phenolate (CID 101291531) is sodium 4-hexyl-3-(2-sulfophenoxy)phenolate.
What is the SMILES notation for sodium 4-hexyl-3-(2-sulfophenoxy)phenolate?
The canonical SMILES for sodium 4-hexyl-3-(2-sulfophenoxy)phenolate is CCCCCCc1ccc([O-])cc1Oc1ccccc1S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 4-hexyl-3-(2-sulfophenoxy)phenolate?
The InChIKey is VUPDYCAQQPLYAM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22O5S.Na/c1-2-3-4-5-8-14-11-12-15(19)13-17(14)23-16-9-6-7-10-18(16)24(20,21)22;/h6-7,9-13,19H,2-5,8H2,1H3,(H,20,21,22);/q;+1/p-1.
What are the key properties of sodium 4-hexyl-3-(2-sulfophenoxy)phenolate?
sodium 4-hexyl-3-(2-sulfophenoxy)phenolate has a molecular weight of 372.42 g/mol, XLogP of 0.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-hexyl-3-(2-sulfophenoxy)phenolate is sourced from PubChem (CID 101291531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).