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

C19H23NaO5S — CID 101291885

IUPACsodium 2-heptyl-3-(4-sulfophenoxy)phenolate
SMILESCCCCCCCc1c([O-])cccc1Oc1ccc(S(=O)(=O)O)cc1.[Na+]
InChIInChI=1S/C19H24O5S.Na/c1-2-3-4-5-6-8-17-18(20)9-7-10-19(17)24-15-11-13-16(14-12-15)25(21,22)23;/h7,9-14,20H,2-6,8H2,1H3,(H,21,22,23);/q;+1/p-1
InChIKeyIHOHEWMIYABEMC-UHFFFAOYSA-M
MW386.44 g/mol
LogP1.32
Rot. Bonds9

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

sodium 2-heptyl-3-(4-sulfophenoxy)phenolate (PubChem CID 101291885) has the molecular formula C19H23NaO5S and a molecular weight of 386.44 g/mol. Its IUPAC name is sodium 2-heptyl-3-(4-sulfophenoxy)phenolate.

Molecular Properties

Compound Namesodium 2-heptyl-3-(4-sulfophenoxy)phenolate
PubChem CID101291885
Molecular FormulaC19H23NaO5S
Molecular Weight386.44 g/mol
Exact Mass386.12
IUPAC Namesodium 2-heptyl-3-(4-sulfophenoxy)phenolate
SMILESCCCCCCCc1c([O-])cccc1Oc1ccc(S(=O)(=O)O)cc1.[Na+]
InChIInChI=1S/C19H24O5S.Na/c1-2-3-4-5-6-8-17-18(20)9-7-10-19(17)24-15-11-13-16(14-12-15)25(21,22)23;/h7,9-14,20H,2-6,8H2,1H3,(H,21,22,23);/q;+1/p-1
InChIKeyIHOHEWMIYABEMC-UHFFFAOYSA-M
XLogP1.32
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 51.32
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-hexyl-3-(4-sulfophenoxy)phenolate
CID 101291517
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-undecylphenolate
CID 101295615

Frequently Asked Questions

What is the IUPAC name of sodium 2-heptyl-3-(4-sulfophenoxy)phenolate?
The IUPAC name of sodium 2-heptyl-3-(4-sulfophenoxy)phenolate (CID 101291885) is sodium 2-heptyl-3-(4-sulfophenoxy)phenolate.
What is the SMILES notation for sodium 2-heptyl-3-(4-sulfophenoxy)phenolate?
The canonical SMILES for sodium 2-heptyl-3-(4-sulfophenoxy)phenolate is CCCCCCCc1c([O-])cccc1Oc1ccc(S(=O)(=O)O)cc1.[Na+].
What is the InChIKey of sodium 2-heptyl-3-(4-sulfophenoxy)phenolate?
The InChIKey is IHOHEWMIYABEMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24O5S.Na/c1-2-3-4-5-6-8-17-18(20)9-7-10-19(17)24-15-11-13-16(14-12-15)25(21,22)23;/h7,9-14,20H,2-6,8H2,1H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 2-heptyl-3-(4-sulfophenoxy)phenolate?
sodium 2-heptyl-3-(4-sulfophenoxy)phenolate has a molecular weight of 386.44 g/mol, XLogP of 1.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-heptyl-3-(4-sulfophenoxy)phenolate is sourced from PubChem (CID 101291885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).