sodium 2,3,4-tri(nonadecyl)benzenesulfonate

C63H119NaO3S — CID 122612718

IUPACsodium 2,3,4-tri(nonadecyl)benzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])c(CCCCCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C63H120O3S.Na/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-60-58-59-63(67(64,65)66)62(57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)61(60)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;/h58-59H,4-57H2,1-3H3,(H,64,65,66);/q;+1/p-1
InChIKeyBGRUAZRTOBTTSI-UHFFFAOYSA-M
MW979.70 g/mol
LogP19.18
Rot. Bonds55

About sodium 2,3,4-tri(nonadecyl)benzenesulfonate

sodium 2,3,4-tri(nonadecyl)benzenesulfonate (PubChem CID 122612718) has the molecular formula C63H119NaO3S and a molecular weight of 979.70 g/mol. Its IUPAC name is sodium 2,3,4-tri(nonadecyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 2,3,4-tri(nonadecyl)benzenesulfonate
PubChem CID122612718
Molecular FormulaC63H119NaO3S
Molecular Weight979.70 g/mol
Exact Mass978.88
IUPAC Namesodium 2,3,4-tri(nonadecyl)benzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])c(CCCCCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C63H120O3S.Na/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-60-58-59-63(67(64,65)66)62(57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)61(60)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;/h58-59H,4-57H2,1-3H3,(H,64,65,66);/q;+1/p-1
InChIKeyBGRUAZRTOBTTSI-UHFFFAOYSA-M
XLogP19.18
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds55
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.70
LogP ≤ 519.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

lithium 2,3,4-trioctylbenzenesulfonate
CID 139620772
sodium 2,3-dihexylbenzenesulfonate
CID 122611048
barium(2+);bis(2,3-didodecylbenzenesulfonate)
CID 19806999
potassium 2,3-didodecylbenzenesulfonate
CID 23709137
4-nonyl-2,3-dioctylbenzenesulfonic acid
CID 18411323
sodium 2-dodecyl-3,4-dimethylbenzenesulfonate
CID 23707138
sodium 5,6-di(tetradecyl)naphthalene-1-sulfonate
CID 101324425
sodium 1,5-didecylnaphthalene-2-sulfonate
CID 101325101
sodium 5,6-didecylnaphthalene-1-sulfonate
CID 101324343
sodium 1-pentylnaphthalene-2-sulfonate
CID 101315157
sodium 4-tridecylnaphthalene-1-sulfonate
CID 101317059
sodium 1,7-di(tridecyl)naphthalene-2-sulfonate
CID 101325166

Frequently Asked Questions

What is the IUPAC name of sodium 2,3,4-tri(nonadecyl)benzenesulfonate?
The IUPAC name of sodium 2,3,4-tri(nonadecyl)benzenesulfonate (CID 122612718) is sodium 2,3,4-tri(nonadecyl)benzenesulfonate.
What is the SMILES notation for sodium 2,3,4-tri(nonadecyl)benzenesulfonate?
The canonical SMILES for sodium 2,3,4-tri(nonadecyl)benzenesulfonate is CCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])c(CCCCCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCCCCC.[Na+].
What is the InChIKey of sodium 2,3,4-tri(nonadecyl)benzenesulfonate?
The InChIKey is BGRUAZRTOBTTSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C63H120O3S.Na/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-60-58-59-63(67(64,65)66)62(57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)61(60)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;/h58-59H,4-57H2,1-3H3,(H,64,65,66);/q;+1/p-1.
What are the key properties of sodium 2,3,4-tri(nonadecyl)benzenesulfonate?
sodium 2,3,4-tri(nonadecyl)benzenesulfonate has a molecular weight of 979.70 g/mol, XLogP of 19.18, 55 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3,4-tri(nonadecyl)benzenesulfonate is sourced from PubChem (CID 122612718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).