sodium 2-(3-heptylphenoxy)-6-sulfophenolate

C19H23NaO5S — CID 101291825

IUPACsodium 2-(3-heptylphenoxy)-6-sulfophenolate
SMILESCCCCCCCc1cccc(Oc2cccc(S(=O)(=O)O)c2[O-])c1.[Na+]
InChIInChI=1S/C19H24O5S.Na/c1-2-3-4-5-6-9-15-10-7-11-16(14-15)24-17-12-8-13-18(19(17)20)25(21,22)23;/h7-8,10-14,20H,2-6,9H2,1H3,(H,21,22,23);/q;+1/p-1
InChIKeyNDRCBRXZBPIMLH-UHFFFAOYSA-M
MW386.44 g/mol
LogP1.32
Rot. Bonds9

About sodium 2-(3-heptylphenoxy)-6-sulfophenolate

sodium 2-(3-heptylphenoxy)-6-sulfophenolate (PubChem CID 101291825) has the molecular formula C19H23NaO5S and a molecular weight of 386.44 g/mol. Its IUPAC name is sodium 2-(3-heptylphenoxy)-6-sulfophenolate.

Molecular Properties

Compound Namesodium 2-(3-heptylphenoxy)-6-sulfophenolate
PubChem CID101291825
Molecular FormulaC19H23NaO5S
Molecular Weight386.44 g/mol
Exact Mass386.12
IUPAC Namesodium 2-(3-heptylphenoxy)-6-sulfophenolate
SMILESCCCCCCCc1cccc(Oc2cccc(S(=O)(=O)O)c2[O-])c1.[Na+]
InChIInChI=1S/C19H24O5S.Na/c1-2-3-4-5-6-9-15-10-7-11-16(14-15)24-17-12-8-13-18(19(17)20)25(21,22)23;/h7-8,10-14,20H,2-6,9H2,1H3,(H,21,22,23);/q;+1/p-1
InChIKeyNDRCBRXZBPIMLH-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-(4-decylphenoxy)-6-sulfophenolate
CID 101295069
sodium 3-(3-octylphenoxy)-4-sulfophenolate
CID 101293842
sodium 4-sulfo-3-(3-undecylphenoxy)phenolate
CID 101295535
potassium 3-(3-hexylphenoxy)-4-sulfophenolate
CID 101291436
sodium 2-sulfo-4-(3-tridecylphenoxy)phenolate
CID 101296511
sodium 4-(3-octylphenoxy)-2-sulfophenolate
CID 101293860
sodium 2-sulfo-5-(3-undecylphenoxy)phenolate
CID 101295577
sodium 4-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296523
sodium 5-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296529
potassium 3-(3-dodecylphenoxy)-2-sulfophenolate
CID 101296182
sodium 2-(3-nonylphenoxy)-5-sulfophenolate
CID 101294298
sodium 3-(4-octyl-2-sulfophenoxy)phenolate
CID 101293776

Frequently Asked Questions

What is the IUPAC name of sodium 2-(3-heptylphenoxy)-6-sulfophenolate?
The IUPAC name of sodium 2-(3-heptylphenoxy)-6-sulfophenolate (CID 101291825) is sodium 2-(3-heptylphenoxy)-6-sulfophenolate.
What is the SMILES notation for sodium 2-(3-heptylphenoxy)-6-sulfophenolate?
The canonical SMILES for sodium 2-(3-heptylphenoxy)-6-sulfophenolate is CCCCCCCc1cccc(Oc2cccc(S(=O)(=O)O)c2[O-])c1.[Na+].
What is the InChIKey of sodium 2-(3-heptylphenoxy)-6-sulfophenolate?
The InChIKey is NDRCBRXZBPIMLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24O5S.Na/c1-2-3-4-5-6-9-15-10-7-11-16(14-15)24-17-12-8-13-18(19(17)20)25(21,22)23;/h7-8,10-14,20H,2-6,9H2,1H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 2-(3-heptylphenoxy)-6-sulfophenolate?
sodium 2-(3-heptylphenoxy)-6-sulfophenolate 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-(3-heptylphenoxy)-6-sulfophenolate is sourced from PubChem (CID 101291825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).