sodium;1-hexadecyl-2-propoxybenzene;2-sulfobutanedioic acid

C29H49NaO8S — CID 122610768

IUPACsodium;1-hexadecyl-2-propoxybenzene;2-sulfobutanedioic acid
SMILESCC[CH-]Oc1ccccc1CCCCCCCCCCCCCCCC.O=C(O)CC(C(=O)O)S(=O)(=O)O.[Na+]
InChIInChI=1S/C25H43O.C4H6O7S.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21-18-19-22-25(24)26-23-4-2;5-3(6)1-2(4(7)8)12(9,10)11;/h18-19,21-23H,3-17,20H2,1-2H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q-1;;+1
InChIKeyJNGWCKDUSIRTAU-UHFFFAOYSA-N
MW580.76 g/mol
LogP4.47
Rot. Bonds22

About sodium;1-hexadecyl-2-propoxybenzene;2-sulfobutanedioic acid

sodium;1-hexadecyl-2-propoxybenzene;2-sulfobutanedioic acid (PubChem CID 122610768) has the molecular formula C29H49NaO8S and a molecular weight of 580.76 g/mol. Its IUPAC name is sodium;1-hexadecyl-2-propoxybenzene;2-sulfobutanedioic acid.

Molecular Properties

Compound Namesodium;1-hexadecyl-2-propoxybenzene;2-sulfobutanedioic acid
PubChem CID122610768
Molecular FormulaC29H49NaO8S
Molecular Weight580.76 g/mol
Exact Mass580.30
IUPAC Namesodium;1-hexadecyl-2-propoxybenzene;2-sulfobutanedioic acid
SMILESCC[CH-]Oc1ccccc1CCCCCCCCCCCCCCCC.O=C(O)CC(C(=O)O)S(=O)(=O)O.[Na+]
InChIInChI=1S/C25H43O.C4H6O7S.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21-18-19-22-25(24)26-23-4-2;5-3(6)1-2(4(7)8)12(9,10)11;/h18-19,21-23H,3-17,20H2,1-2H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q-1;;+1
InChIKeyJNGWCKDUSIRTAU-UHFFFAOYSA-N
XLogP4.47
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.76
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;1-nonyl-2-propoxybenzene;2-sulfobutanedioic acid
CID 122613173
sodium;4-(2-hexadecylphenoxy)-4-oxo-3-sulfobutanoic acid;hydride
CID 174919472
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
azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
CID 172996794
2-(2-dodecylphenoxy)acetic acid
CID 572415
sodium;heptadecane;2-sulfobutanedioic acid
CID 174761700
copper;(2-nonylphenyl) hydrogen sulfate
CID 70922107
barium(2+);2-sulfobutanedioic acid;bis(tridecane)
CID 158468828
N-octyloctan-1-amine;2-sulfobutanedioic acid
CID 87358391
sodium;1-ethoxydodecane;2-sulfobutanedioic acid
CID 122611329
dodecanamide;2-sulfobutanedioic acid
CID 22635291

Frequently Asked Questions

What is the IUPAC name of sodium;1-hexadecyl-2-propoxybenzene;2-sulfobutanedioic acid?
The IUPAC name of sodium;1-hexadecyl-2-propoxybenzene;2-sulfobutanedioic acid (CID 122610768) is sodium;1-hexadecyl-2-propoxybenzene;2-sulfobutanedioic acid.
What is the SMILES notation for sodium;1-hexadecyl-2-propoxybenzene;2-sulfobutanedioic acid?
The canonical SMILES for sodium;1-hexadecyl-2-propoxybenzene;2-sulfobutanedioic acid is CC[CH-]Oc1ccccc1CCCCCCCCCCCCCCCC.O=C(O)CC(C(=O)O)S(=O)(=O)O.[Na+].
What is the InChIKey of sodium;1-hexadecyl-2-propoxybenzene;2-sulfobutanedioic acid?
The InChIKey is JNGWCKDUSIRTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43O.C4H6O7S.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21-18-19-22-25(24)26-23-4-2;5-3(6)1-2(4(7)8)12(9,10)11;/h18-19,21-23H,3-17,20H2,1-2H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q-1;;+1.
What are the key properties of sodium;1-hexadecyl-2-propoxybenzene;2-sulfobutanedioic acid?
sodium;1-hexadecyl-2-propoxybenzene;2-sulfobutanedioic acid has a molecular weight of 580.76 g/mol, XLogP of 4.47, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-hexadecyl-2-propoxybenzene;2-sulfobutanedioic acid is sourced from PubChem (CID 122610768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).