sodium 3-octatetracontylbenzenesulfonate

C54H101NaO3S — CID 101306953

IUPACsodium 3-octatetracontylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C54H102O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-53-50-48-51-54(52-53)58(55,56)57;/h48,50-52H,2-47,49H2,1H3,(H,55,56,57);/q;+1/p-1
InChIKeyAWWCXMQKVIAVET-UHFFFAOYSA-M
MW853.46 g/mol
LogP16.10
Rot. Bonds48

About sodium 3-octatetracontylbenzenesulfonate

sodium 3-octatetracontylbenzenesulfonate (PubChem CID 101306953) has the molecular formula C54H101NaO3S and a molecular weight of 853.46 g/mol. Its IUPAC name is sodium 3-octatetracontylbenzenesulfonate.

Molecular Properties

Compound Namesodium 3-octatetracontylbenzenesulfonate
PubChem CID101306953
Molecular FormulaC54H101NaO3S
Molecular Weight853.46 g/mol
Exact Mass852.74
IUPAC Namesodium 3-octatetracontylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C54H102O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-53-50-48-51-54(52-53)58(55,56)57;/h48,50-52H,2-47,49H2,1H3,(H,55,56,57);/q;+1/p-1
InChIKeyAWWCXMQKVIAVET-UHFFFAOYSA-M
XLogP16.10
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds48
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.46
LogP ≤ 516.10
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

sodium 3-pentatriacontylbenzenesulfonate
CID 101306469
calcium bis(3-hexacosylbenzenesulfonate)
CID 101306313
potassium 3-hexadecylbenzenesulfonate
CID 23666632
magnesium bis(3-hentriacontylbenzenesulfonate)
CID 101306401
potassium 3-hentetracontylbenzenesulfonate
CID 101306573
sodium 3,5-dihexylbenzenesulfonate
CID 20871089
3-nonacosylbenzenesulfonic acid
CID 101306363
3-henicosylbenzenesulfonic acid
CID 101306236
3-nonylbenzenesulfonic acid
CID 14941614
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
disodium;5-(3-dodecylphenoxy)benzene-1,3-disulfonate
CID 101303589
4-nonylbenzenesulfonate
CID 15764481

Frequently Asked Questions

What is the IUPAC name of sodium 3-octatetracontylbenzenesulfonate?
The IUPAC name of sodium 3-octatetracontylbenzenesulfonate (CID 101306953) is sodium 3-octatetracontylbenzenesulfonate.
What is the SMILES notation for sodium 3-octatetracontylbenzenesulfonate?
The canonical SMILES for sodium 3-octatetracontylbenzenesulfonate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 3-octatetracontylbenzenesulfonate?
The InChIKey is AWWCXMQKVIAVET-UHFFFAOYSA-M. The full InChI is InChI=1S/C54H102O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-53-50-48-51-54(52-53)58(55,56)57;/h48,50-52H,2-47,49H2,1H3,(H,55,56,57);/q;+1/p-1.
What are the key properties of sodium 3-octatetracontylbenzenesulfonate?
sodium 3-octatetracontylbenzenesulfonate has a molecular weight of 853.46 g/mol, XLogP of 16.10, 48 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-octatetracontylbenzenesulfonate is sourced from PubChem (CID 101306953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).