sodium 3-pentatriacontylbenzenesulfonate

C41H75NaO3S — CID 101306469

IUPACsodium 3-pentatriacontylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C41H76O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-40-37-35-38-41(39-40)45(42,43)44;/h35,37-39H,2-34,36H2,1H3,(H,42,43,44);/q;+1/p-1
InChIKeyFWJXAXRYURVYMG-UHFFFAOYSA-M
MW671.11 g/mol
LogP11.03
Rot. Bonds35

About sodium 3-pentatriacontylbenzenesulfonate

sodium 3-pentatriacontylbenzenesulfonate (PubChem CID 101306469) has the molecular formula C41H75NaO3S and a molecular weight of 671.11 g/mol. Its IUPAC name is sodium 3-pentatriacontylbenzenesulfonate.

Molecular Properties

Compound Namesodium 3-pentatriacontylbenzenesulfonate
PubChem CID101306469
Molecular FormulaC41H75NaO3S
Molecular Weight671.11 g/mol
Exact Mass670.53
IUPAC Namesodium 3-pentatriacontylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C41H76O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-40-37-35-38-41(39-40)45(42,43)44;/h35,37-39H,2-34,36H2,1H3,(H,42,43,44);/q;+1/p-1
InChIKeyFWJXAXRYURVYMG-UHFFFAOYSA-M
XLogP11.03
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.11
LogP ≤ 511.03
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-octatetracontylbenzenesulfonate
CID 101306953
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-pentatriacontylbenzenesulfonate?
The IUPAC name of sodium 3-pentatriacontylbenzenesulfonate (CID 101306469) is sodium 3-pentatriacontylbenzenesulfonate.
What is the SMILES notation for sodium 3-pentatriacontylbenzenesulfonate?
The canonical SMILES for sodium 3-pentatriacontylbenzenesulfonate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 3-pentatriacontylbenzenesulfonate?
The InChIKey is FWJXAXRYURVYMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H76O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-40-37-35-38-41(39-40)45(42,43)44;/h35,37-39H,2-34,36H2,1H3,(H,42,43,44);/q;+1/p-1.
What are the key properties of sodium 3-pentatriacontylbenzenesulfonate?
sodium 3-pentatriacontylbenzenesulfonate has a molecular weight of 671.11 g/mol, XLogP of 11.03, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-pentatriacontylbenzenesulfonate is sourced from PubChem (CID 101306469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).