sodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate

C30H46NaO5S- — CID 5463920

IUPACsodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate
SMILESCCCCCCCCCc1ccccc1Oc1ccccc1CCCCCCCCC.O=S(=O)([O-])[O-].[Na+]
InChIInChI=1S/C30H46O.Na.H2O4S/c1-3-5-7-9-11-13-15-21-27-23-17-19-25-29(27)31-30-26-20-18-24-28(30)22-16-14-12-10-8-6-4-2;;1-5(2,3)4/h17-20,23-26H,3-16,21-22H2,1-2H3;;(H2,1,2,3,4)/q;+1;/p-2
InChIKeyZZMDMGNQUXYKQX-UHFFFAOYSA-L
MW541.75 g/mol
LogP5.73
Rot. Bonds18

About sodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate

sodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate (PubChem CID 5463920) has the molecular formula C30H46NaO5S- and a molecular weight of 541.75 g/mol. Its IUPAC name is sodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate.

Molecular Properties

Compound Namesodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate
PubChem CID5463920
Molecular FormulaC30H46NaO5S-
Molecular Weight541.75 g/mol
Exact Mass541.30
IUPAC Namesodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate
SMILESCCCCCCCCCc1ccccc1Oc1ccccc1CCCCCCCCC.O=S(=O)([O-])[O-].[Na+]
InChIInChI=1S/C30H46O.Na.H2O4S/c1-3-5-7-9-11-13-15-21-27-23-17-19-25-29(27)31-30-26-20-18-24-28(30)22-16-14-12-10-8-6-4-2;;1-5(2,3)4/h17-20,23-26H,3-16,21-22H2,1-2H3;;(H2,1,2,3,4)/q;+1;/p-2
InChIKeyZZMDMGNQUXYKQX-UHFFFAOYSA-L
XLogP5.73
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.75
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

disodium;1-hexadecyl-2-(2-hexadecylphenoxy)benzene;hydride
CID 175018973
sodium;1-dodecyl-2-(2-dodecylphenoxy)benzene;hydride
CID 173150069
azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
CID 172996794
disodium;1-dodecyl-2-phenoxybenzene;sulfonato sulfate
CID 159843124
sodium 3-(2-octylphenoxy)-4-sulfophenolate
CID 101293840
lithium (2-octylphenyl) phosphate
CID 21408120
sodium 3-sulfo-4-(2-undecylphenoxy)phenolate
CID 101295527
ethane-1,2-diol;ethene;1-octyl-2-(2-octylphenoxy)benzene
CID 67303058
2-(2-dodecylphenoxy)-6-hydroxybenzenesulfonic acid
CID 101296002
disodium;3-dodecyl-4-(2-sulfonatophenoxy)benzenesulfonate
CID 101303532
1-pentadecyl-2-phenoxybenzene
CID 101290758
potassium 2-(2-heptylphenoxy)-5-sulfophenolate
CID 101292001

Frequently Asked Questions

What is the IUPAC name of sodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate?
The IUPAC name of sodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate (CID 5463920) is sodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate.
What is the SMILES notation for sodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate?
The canonical SMILES for sodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate is CCCCCCCCCc1ccccc1Oc1ccccc1CCCCCCCCC.O=S(=O)([O-])[O-].[Na+].
What is the InChIKey of sodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate?
The InChIKey is ZZMDMGNQUXYKQX-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H46O.Na.H2O4S/c1-3-5-7-9-11-13-15-21-27-23-17-19-25-29(27)31-30-26-20-18-24-28(30)22-16-14-12-10-8-6-4-2;;1-5(2,3)4/h17-20,23-26H,3-16,21-22H2,1-2H3;;(H2,1,2,3,4)/q;+1;/p-2.
What are the key properties of sodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate?
sodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate has a molecular weight of 541.75 g/mol, XLogP of 5.73, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate is sourced from PubChem (CID 5463920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).