sodium 2-(4-methyl-2-nonylphenoxy)ethyl sulfate

C18H29NaO5S — CID 22892679

IUPACsodium 2-(4-methyl-2-nonylphenoxy)ethyl sulfate
SMILESCCCCCCCCCc1cc(C)ccc1OCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H30O5S.Na/c1-3-4-5-6-7-8-9-10-17-15-16(2)11-12-18(17)22-13-14-23-24(19,20)21;/h11-12,15H,3-10,13-14H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyPOIISINFTWOZOY-UHFFFAOYSA-M
MW380.48 g/mol
LogP1.15
Rot. Bonds13

About sodium 2-(4-methyl-2-nonylphenoxy)ethyl sulfate

sodium 2-(4-methyl-2-nonylphenoxy)ethyl sulfate (PubChem CID 22892679) has the molecular formula C18H29NaO5S and a molecular weight of 380.48 g/mol. Its IUPAC name is sodium 2-(4-methyl-2-nonylphenoxy)ethyl sulfate.

Molecular Properties

Compound Namesodium 2-(4-methyl-2-nonylphenoxy)ethyl sulfate
PubChem CID22892679
Molecular FormulaC18H29NaO5S
Molecular Weight380.48 g/mol
Exact Mass380.16
IUPAC Namesodium 2-(4-methyl-2-nonylphenoxy)ethyl sulfate
SMILESCCCCCCCCCc1cc(C)ccc1OCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H30O5S.Na/c1-3-4-5-6-7-8-9-10-17-15-16(2)11-12-18(17)22-13-14-23-24(19,20)21;/h11-12,15H,3-10,13-14H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyPOIISINFTWOZOY-UHFFFAOYSA-M
XLogP1.15
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 51.15
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

sodium 2-[2-(2-nonylphenoxy)ethoxy]ethyl sulfate
CID 161424912
sodium 2-(2,4-dimethylphenoxy)ethyl sulfate
CID 22892677
sodium 2-(4-nona-1,2,3,4,5,6,7,8-octaenyl-2-nonylphenoxy)ethyl sulfate
CID 20783023
sodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate
CID 101315500
1-butoxy-2-ethyl-4-methylbenzene
CID 20826275
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2,4-di(nonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 14572973
potassium 2-(4-nonylphenoxy)ethyl sulfate
CID 21361875
2-(bromomethyl)-4-methyl-1-nonoxybenzene
CID 63535427
2-(chloromethyl)-1-hexoxy-4-methylbenzene
CID 63535574
sodium;dodecyl sulfate;2-octylphenol
CID 158385369
N,N-dimethyl-3-(5-methyl-2-propoxyphenyl)propan-1-amine
CID 170866592
octadecyl 2,6-dihexadecyl-4-methylbenzenesulfonate
CID 54492744

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-methyl-2-nonylphenoxy)ethyl sulfate?
The IUPAC name of sodium 2-(4-methyl-2-nonylphenoxy)ethyl sulfate (CID 22892679) is sodium 2-(4-methyl-2-nonylphenoxy)ethyl sulfate.
What is the SMILES notation for sodium 2-(4-methyl-2-nonylphenoxy)ethyl sulfate?
The canonical SMILES for sodium 2-(4-methyl-2-nonylphenoxy)ethyl sulfate is CCCCCCCCCc1cc(C)ccc1OCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(4-methyl-2-nonylphenoxy)ethyl sulfate?
The InChIKey is POIISINFTWOZOY-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30O5S.Na/c1-3-4-5-6-7-8-9-10-17-15-16(2)11-12-18(17)22-13-14-23-24(19,20)21;/h11-12,15H,3-10,13-14H2,1-2H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 2-(4-methyl-2-nonylphenoxy)ethyl sulfate?
sodium 2-(4-methyl-2-nonylphenoxy)ethyl sulfate has a molecular weight of 380.48 g/mol, XLogP of 1.15, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-methyl-2-nonylphenoxy)ethyl sulfate is sourced from PubChem (CID 22892679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).