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

C18H21NaO5S — CID 101291517

IUPACsodium 2-hexyl-3-(4-sulfophenoxy)phenolate
SMILESCCCCCCc1c([O-])cccc1Oc1ccc(S(=O)(=O)O)cc1.[Na+]
InChIInChI=1S/C18H22O5S.Na/c1-2-3-4-5-7-16-17(19)8-6-9-18(16)23-14-10-12-15(13-11-14)24(20,21)22;/h6,8-13,19H,2-5,7H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKeyWCTZEOAKLJYIEE-UHFFFAOYSA-M
MW372.42 g/mol
LogP0.93
Rot. Bonds8

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

sodium 2-hexyl-3-(4-sulfophenoxy)phenolate (PubChem CID 101291517) has the molecular formula C18H21NaO5S and a molecular weight of 372.42 g/mol. Its IUPAC name is sodium 2-hexyl-3-(4-sulfophenoxy)phenolate.

Molecular Properties

Compound Namesodium 2-hexyl-3-(4-sulfophenoxy)phenolate
PubChem CID101291517
Molecular FormulaC18H21NaO5S
Molecular Weight372.42 g/mol
Exact Mass372.10
IUPAC Namesodium 2-hexyl-3-(4-sulfophenoxy)phenolate
SMILESCCCCCCc1c([O-])cccc1Oc1ccc(S(=O)(=O)O)cc1.[Na+]
InChIInChI=1S/C18H22O5S.Na/c1-2-3-4-5-7-16-17(19)8-6-9-18(16)23-14-10-12-15(13-11-14)24(20,21)22;/h6,8-13,19H,2-5,7H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKeyWCTZEOAKLJYIEE-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-3-(4-sulfophenoxy)phenolate
CID 101291885
potassium 3-(3-sulfophenoxy)-2-tetradecylphenolate
CID 101297183
potassium 2-(4-sulfophenoxy)-6-undecylphenolate
CID 101295733
sodium 4-(3-sulfo-2-tetradecylphenoxy)phenolate
CID 101296927
calcium;3-(2-decyl-3-hydroxyphenoxy)benzenesulfonic acid;3-(2-decyl-3-oxidophenoxy)benzenesulfonate
CID 101295384
potassium 2-hexyl-3-phenoxy-5-sulfophenolate
CID 101291169
sodium 2-(4-sulfophenoxy)-5-tridecylphenolate
CID 101296549
potassium 4-(2-heptyl-3-sulfophenoxy)phenolate
CID 101291961
sodium 2-(4-decylphenoxy)-6-sulfophenolate
CID 101295069
sodium 4-octyl-3-(4-sulfophenoxy)phenolate
CID 101294054
3-(4-hydroxyphenoxy)-2-octylbenzenesulfonic acid
CID 101293797
sodium 5-(4-sulfophenoxy)-2-tridecylphenolate
CID 101296573

Frequently Asked Questions

What is the IUPAC name of sodium 2-hexyl-3-(4-sulfophenoxy)phenolate?
The IUPAC name of sodium 2-hexyl-3-(4-sulfophenoxy)phenolate (CID 101291517) is sodium 2-hexyl-3-(4-sulfophenoxy)phenolate.
What is the SMILES notation for sodium 2-hexyl-3-(4-sulfophenoxy)phenolate?
The canonical SMILES for sodium 2-hexyl-3-(4-sulfophenoxy)phenolate is CCCCCCc1c([O-])cccc1Oc1ccc(S(=O)(=O)O)cc1.[Na+].
What is the InChIKey of sodium 2-hexyl-3-(4-sulfophenoxy)phenolate?
The InChIKey is WCTZEOAKLJYIEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22O5S.Na/c1-2-3-4-5-7-16-17(19)8-6-9-18(16)23-14-10-12-15(13-11-14)24(20,21)22;/h6,8-13,19H,2-5,7H2,1H3,(H,20,21,22);/q;+1/p-1.
What are the key properties of sodium 2-hexyl-3-(4-sulfophenoxy)phenolate?
sodium 2-hexyl-3-(4-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-3-(4-sulfophenoxy)phenolate is sourced from PubChem (CID 101291517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).