sodium 2-hexyl-5-(2-sulfophenoxy)phenolate

C18H21NaO5S — CID 101291519

IUPACsodium 2-hexyl-5-(2-sulfophenoxy)phenolate
SMILESCCCCCCc1ccc(Oc2ccccc2S(=O)(=O)O)cc1[O-].[Na+]
InChIInChI=1S/C18H22O5S.Na/c1-2-3-4-5-8-14-11-12-15(13-16(14)19)23-17-9-6-7-10-18(17)24(20,21)22;/h6-7,9-13,19H,2-5,8H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKeyRULPMMLUPSJCJI-UHFFFAOYSA-M
MW372.42 g/mol
LogP0.93
Rot. Bonds8

About sodium 2-hexyl-5-(2-sulfophenoxy)phenolate

sodium 2-hexyl-5-(2-sulfophenoxy)phenolate (PubChem CID 101291519) has the molecular formula C18H21NaO5S and a molecular weight of 372.42 g/mol. Its IUPAC name is sodium 2-hexyl-5-(2-sulfophenoxy)phenolate.

Molecular Properties

Compound Namesodium 2-hexyl-5-(2-sulfophenoxy)phenolate
PubChem CID101291519
Molecular FormulaC18H21NaO5S
Molecular Weight372.42 g/mol
Exact Mass372.10
IUPAC Namesodium 2-hexyl-5-(2-sulfophenoxy)phenolate
SMILESCCCCCCc1ccc(Oc2ccccc2S(=O)(=O)O)cc1[O-].[Na+]
InChIInChI=1S/C18H22O5S.Na/c1-2-3-4-5-8-14-11-12-15(13-16(14)19)23-17-9-6-7-10-18(17)24(20,21)22;/h6-7,9-13,19H,2-5,8H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKeyRULPMMLUPSJCJI-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 2-heptyl-4-(2-sulfophenoxy)phenolate
CID 101291911
calcium;2-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid;2-(4-heptyl-3-oxidophenoxy)benzenesulfonate
CID 101292143
2-(3-hydroxy-4-tetradecylphenoxy)benzenesulfonic acid
CID 101297030
sodium 2-(3-heptyl-4-sulfophenoxy)phenolate
CID 101291793
sodium 2-sulfo-4-(2-tridecylphenoxy)phenolate
CID 101296509
sodium 2-(4-sulfo-3-undecylphenoxy)phenolate
CID 101295515
potassium 2-(3-sulfo-4-tetradecylphenoxy)phenolate
CID 101297124
sodium 4-hexyl-3-(2-sulfophenoxy)phenolate
CID 101291531
sodium 5-(4-sulfophenoxy)-2-undecylphenolate
CID 101295615
sodium 5-(4-sulfophenoxy)-2-tridecylphenolate
CID 101296573
sodium 2-nonyl-5-(4-sulfophenoxy)phenolate
CID 101294342
sodium 4-(2-sulfophenoxy)-3-tetradecylphenolate
CID 101297035

Frequently Asked Questions

What is the IUPAC name of sodium 2-hexyl-5-(2-sulfophenoxy)phenolate?
The IUPAC name of sodium 2-hexyl-5-(2-sulfophenoxy)phenolate (CID 101291519) is sodium 2-hexyl-5-(2-sulfophenoxy)phenolate.
What is the SMILES notation for sodium 2-hexyl-5-(2-sulfophenoxy)phenolate?
The canonical SMILES for sodium 2-hexyl-5-(2-sulfophenoxy)phenolate is CCCCCCc1ccc(Oc2ccccc2S(=O)(=O)O)cc1[O-].[Na+].
What is the InChIKey of sodium 2-hexyl-5-(2-sulfophenoxy)phenolate?
The InChIKey is RULPMMLUPSJCJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22O5S.Na/c1-2-3-4-5-8-14-11-12-15(13-16(14)19)23-17-9-6-7-10-18(17)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 2-hexyl-5-(2-sulfophenoxy)phenolate?
sodium 2-hexyl-5-(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 2-hexyl-5-(2-sulfophenoxy)phenolate is sourced from PubChem (CID 101291519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).