sodium;4-(2-hexadecylphenoxy)-4-oxo-3-sulfobutanoic acid;hydride

C26H43NaO7S — CID 174919472

IUPACsodium;4-(2-hexadecylphenoxy)-4-oxo-3-sulfobutanoic acid;hydride
SMILESCCCCCCCCCCCCCCCCc1ccccc1OC(=O)C(CC(=O)O)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C26H42O7S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-19-16-17-20-23(22)33-26(29)24(21-25(27)28)34(30,31)32;;/h16-17,19-20,24H,2-15,18,21H2,1H3,(H,27,28)(H,30,31,32);;/q;+1;-1
InChIKeyHTXTZNDASBUQFJ-UHFFFAOYSA-N
MW522.68 g/mol
LogP3.46
Rot. Bonds20

About sodium;4-(2-hexadecylphenoxy)-4-oxo-3-sulfobutanoic acid;hydride

sodium;4-(2-hexadecylphenoxy)-4-oxo-3-sulfobutanoic acid;hydride (PubChem CID 174919472) has the molecular formula C26H43NaO7S and a molecular weight of 522.68 g/mol. Its IUPAC name is sodium;4-(2-hexadecylphenoxy)-4-oxo-3-sulfobutanoic acid;hydride.

Molecular Properties

Compound Namesodium;4-(2-hexadecylphenoxy)-4-oxo-3-sulfobutanoic acid;hydride
PubChem CID174919472
Molecular FormulaC26H43NaO7S
Molecular Weight522.68 g/mol
Exact Mass522.26
IUPAC Namesodium;4-(2-hexadecylphenoxy)-4-oxo-3-sulfobutanoic acid;hydride
SMILESCCCCCCCCCCCCCCCCc1ccccc1OC(=O)C(CC(=O)O)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C26H42O7S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-19-16-17-20-23(22)33-26(29)24(21-25(27)28)34(30,31)32;;/h16-17,19-20,24H,2-15,18,21H2,1H3,(H,27,28)(H,30,31,32);;/q;+1;-1
InChIKeyHTXTZNDASBUQFJ-UHFFFAOYSA-N
XLogP3.46
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.68
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(2-nonylphenoxy)-1,4-dioxobutane-2-sulfonic acid
CID 122610950
1,4-bis(2-butylphenoxy)-1,4-dioxobutane-2-sulfonic acid
CID 122611603
sodium;1-hexadecyl-2-propoxybenzene;2-sulfobutanedioic acid
CID 122610768
sodium;1-nonyl-2-propoxybenzene;2-sulfobutanedioic acid
CID 122613173
(2-hexylphenyl) propanoate
CID 173224312
(2-nonylphenyl) (2S)-2-amino-3-hydroxypropanoate
CID 67997489
(2-pentylphenyl) hydrogen carbonate
CID 66866102
ethyl (2-heptylphenyl) carbonate
CID 67181360
azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
CID 172996794
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
butyl (2-decylphenyl) carbonate
CID 67182932
octyl (2-pentylphenyl) carbonate
CID 67181173

Frequently Asked Questions

What is the IUPAC name of sodium;4-(2-hexadecylphenoxy)-4-oxo-3-sulfobutanoic acid;hydride?
The IUPAC name of sodium;4-(2-hexadecylphenoxy)-4-oxo-3-sulfobutanoic acid;hydride (CID 174919472) is sodium;4-(2-hexadecylphenoxy)-4-oxo-3-sulfobutanoic acid;hydride.
What is the SMILES notation for sodium;4-(2-hexadecylphenoxy)-4-oxo-3-sulfobutanoic acid;hydride?
The canonical SMILES for sodium;4-(2-hexadecylphenoxy)-4-oxo-3-sulfobutanoic acid;hydride is CCCCCCCCCCCCCCCCc1ccccc1OC(=O)C(CC(=O)O)S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;4-(2-hexadecylphenoxy)-4-oxo-3-sulfobutanoic acid;hydride?
The InChIKey is HTXTZNDASBUQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O7S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-19-16-17-20-23(22)33-26(29)24(21-25(27)28)34(30,31)32;;/h16-17,19-20,24H,2-15,18,21H2,1H3,(H,27,28)(H,30,31,32);;/q;+1;-1.
What are the key properties of sodium;4-(2-hexadecylphenoxy)-4-oxo-3-sulfobutanoic acid;hydride?
sodium;4-(2-hexadecylphenoxy)-4-oxo-3-sulfobutanoic acid;hydride has a molecular weight of 522.68 g/mol, XLogP of 3.46, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-(2-hexadecylphenoxy)-4-oxo-3-sulfobutanoic acid;hydride is sourced from PubChem (CID 174919472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).