sodium 4-pentatetracontylbenzenesulfonate

C51H95NaO3S — CID 101306653

IUPACsodium 4-pentatetracontylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C51H96O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-50-46-48-51(49-47-50)55(52,53)54;/h46-49H,2-45H2,1H3,(H,52,53,54);/q;+1/p-1
InChIKeyUGZPOLGXYSFXSW-UHFFFAOYSA-M
MW811.37 g/mol
LogP14.93
Rot. Bonds45

About sodium 4-pentatetracontylbenzenesulfonate

sodium 4-pentatetracontylbenzenesulfonate (PubChem CID 101306653) has the molecular formula C51H95NaO3S and a molecular weight of 811.37 g/mol. Its IUPAC name is sodium 4-pentatetracontylbenzenesulfonate.

Molecular Properties

Compound Namesodium 4-pentatetracontylbenzenesulfonate
PubChem CID101306653
Molecular FormulaC51H95NaO3S
Molecular Weight811.37 g/mol
Exact Mass810.69
IUPAC Namesodium 4-pentatetracontylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C51H96O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-50-46-48-51(49-47-50)55(52,53)54;/h46-49H,2-45H2,1H3,(H,52,53,54);/q;+1/p-1
InChIKeyUGZPOLGXYSFXSW-UHFFFAOYSA-M
XLogP14.93
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds45
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.37
LogP ≤ 514.93
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

4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
calcium bis(4-nonatriacontylbenzenesulfonate)
CID 101306547
azanium 4-tridecylbenzenesulfonate
CID 22833410
potassium 4-hentetracontylbenzenesulfonate
CID 101306579
barium(2+);bis(4-pentacosylbenzenesulfonate)
CID 101306304
zinc bis(4-undecylbenzenesulfonate)
CID 101317785
calcium bis(4-tetratetracontylbenzenesulfonate)
CID 101306636
potassium 4-tetratriacontylbenzenesulfonate
CID 101306457
potassium 4-heptylbenzenesulfonate
CID 23687482
barium(2+);bis(4-tritetracontylbenzenesulfonate)
CID 101306620
barium(2+);bis(4-tetracontylbenzenesulfonate)
CID 101306566

Frequently Asked Questions

What is the IUPAC name of sodium 4-pentatetracontylbenzenesulfonate?
The IUPAC name of sodium 4-pentatetracontylbenzenesulfonate (CID 101306653) is sodium 4-pentatetracontylbenzenesulfonate.
What is the SMILES notation for sodium 4-pentatetracontylbenzenesulfonate?
The canonical SMILES for sodium 4-pentatetracontylbenzenesulfonate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-pentatetracontylbenzenesulfonate?
The InChIKey is UGZPOLGXYSFXSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C51H96O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-50-46-48-51(49-47-50)55(52,53)54;/h46-49H,2-45H2,1H3,(H,52,53,54);/q;+1/p-1.
What are the key properties of sodium 4-pentatetracontylbenzenesulfonate?
sodium 4-pentatetracontylbenzenesulfonate has a molecular weight of 811.37 g/mol, XLogP of 14.93, 45 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-pentatetracontylbenzenesulfonate is sourced from PubChem (CID 101306653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).