sodium 3-heptyl-5-(2-sulfophenoxy)phenolate

C19H23NaO5S — CID 101291893

IUPACsodium 3-heptyl-5-(2-sulfophenoxy)phenolate
SMILESCCCCCCCc1cc([O-])cc(Oc2ccccc2S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C19H24O5S.Na/c1-2-3-4-5-6-9-15-12-16(20)14-17(13-15)24-18-10-7-8-11-19(18)25(21,22)23;/h7-8,10-14,20H,2-6,9H2,1H3,(H,21,22,23);/q;+1/p-1
InChIKeyLNQPIXHVOSSCJH-UHFFFAOYSA-M
MW386.45 g/mol
LogP1.32
Rot. Bonds9

About sodium 3-heptyl-5-(2-sulfophenoxy)phenolate

sodium 3-heptyl-5-(2-sulfophenoxy)phenolate (PubChem CID 101291893) has the molecular formula C19H23NaO5S and a molecular weight of 386.45 g/mol. Its IUPAC name is sodium 3-heptyl-5-(2-sulfophenoxy)phenolate.

Molecular Properties

Compound Namesodium 3-heptyl-5-(2-sulfophenoxy)phenolate
PubChem CID101291893
Molecular FormulaC19H23NaO5S
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC Namesodium 3-heptyl-5-(2-sulfophenoxy)phenolate
SMILESCCCCCCCc1cc([O-])cc(Oc2ccccc2S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C19H24O5S.Na/c1-2-3-4-5-6-9-15-12-16(20)14-17(13-15)24-18-10-7-8-11-19(18)25(21,22)23;/h7-8,10-14,20H,2-6,9H2,1H3,(H,21,22,23);/q;+1/p-1
InChIKeyLNQPIXHVOSSCJH-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 ≤ 500386.45
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 3-(2-sulfophenoxy)-5-undecylphenolate
CID 101295617
sodium 5-dodecyl-2-(2-sulfophenoxy)phenolate
CID 101296067
sodium 2-(3-heptylphenoxy)-6-sulfophenolate
CID 101291825
sodium 5-hexyl-2-(2-sulfophenoxy)phenolate
CID 101291495
sodium 3-decyl-5-(3-sulfophenoxy)phenolate
CID 101295137
sodium 2-hexyl-5-(2-sulfophenoxy)phenolate
CID 101291519
sodium 4-sulfo-3-(3-undecylphenoxy)phenolate
CID 101295535
sodium 3-(3-octylphenoxy)-4-sulfophenolate
CID 101293842
sodium 2-heptyl-4-(2-sulfophenoxy)phenolate
CID 101291911
sodium 3-(4-octyl-2-sulfophenoxy)phenolate
CID 101293776
sodium 4-(2-sulfophenoxy)-3-tetradecylphenolate
CID 101297035
sodium 4-hexyl-3-(2-sulfophenoxy)phenolate
CID 101291531

Frequently Asked Questions

What is the IUPAC name of sodium 3-heptyl-5-(2-sulfophenoxy)phenolate?
The IUPAC name of sodium 3-heptyl-5-(2-sulfophenoxy)phenolate (CID 101291893) is sodium 3-heptyl-5-(2-sulfophenoxy)phenolate.
What is the SMILES notation for sodium 3-heptyl-5-(2-sulfophenoxy)phenolate?
The canonical SMILES for sodium 3-heptyl-5-(2-sulfophenoxy)phenolate is CCCCCCCc1cc([O-])cc(Oc2ccccc2S(=O)(=O)O)c1.[Na+].
What is the InChIKey of sodium 3-heptyl-5-(2-sulfophenoxy)phenolate?
The InChIKey is LNQPIXHVOSSCJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24O5S.Na/c1-2-3-4-5-6-9-15-12-16(20)14-17(13-15)24-18-10-7-8-11-19(18)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 3-heptyl-5-(2-sulfophenoxy)phenolate?
sodium 3-heptyl-5-(2-sulfophenoxy)phenolate has a molecular weight of 386.45 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 3-heptyl-5-(2-sulfophenoxy)phenolate is sourced from PubChem (CID 101291893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).