sodium 4-(3-octylsulfanylpropyl)benzenesulfonate

C17H27NaO3S2 — CID 23708893

IUPACsodium 4-(3-octylsulfanylpropyl)benzenesulfonate
SMILESCCCCCCCCSCCCc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C17H28O3S2.Na/c1-2-3-4-5-6-7-14-21-15-8-9-16-10-12-17(13-11-16)22(18,19)20;/h10-13H,2-9,14-15H2,1H3,(H,18,19,20);/q;+1/p-1
InChIKeyJJSLHQLAASQAMF-UHFFFAOYSA-M
MW366.52 g/mol
LogP1.62
Rot. Bonds12

About sodium 4-(3-octylsulfanylpropyl)benzenesulfonate

sodium 4-(3-octylsulfanylpropyl)benzenesulfonate (PubChem CID 23708893) has the molecular formula C17H27NaO3S2 and a molecular weight of 366.52 g/mol. Its IUPAC name is sodium 4-(3-octylsulfanylpropyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-(3-octylsulfanylpropyl)benzenesulfonate
PubChem CID23708893
Molecular FormulaC17H27NaO3S2
Molecular Weight366.52 g/mol
Exact Mass366.13
IUPAC Namesodium 4-(3-octylsulfanylpropyl)benzenesulfonate
SMILESCCCCCCCCSCCCc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C17H28O3S2.Na/c1-2-3-4-5-6-7-14-21-15-8-9-16-10-12-17(13-11-16)22(18,19)20;/h10-13H,2-9,14-15H2,1H3,(H,18,19,20);/q;+1/p-1
InChIKeyJJSLHQLAASQAMF-UHFFFAOYSA-M
XLogP1.62
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.52
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of sodium 4-(3-octylsulfanylpropyl)benzenesulfonate?
The IUPAC name of sodium 4-(3-octylsulfanylpropyl)benzenesulfonate (CID 23708893) is sodium 4-(3-octylsulfanylpropyl)benzenesulfonate.
What is the SMILES notation for sodium 4-(3-octylsulfanylpropyl)benzenesulfonate?
The canonical SMILES for sodium 4-(3-octylsulfanylpropyl)benzenesulfonate is CCCCCCCCSCCCc1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-(3-octylsulfanylpropyl)benzenesulfonate?
The InChIKey is JJSLHQLAASQAMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H28O3S2.Na/c1-2-3-4-5-6-7-14-21-15-8-9-16-10-12-17(13-11-16)22(18,19)20;/h10-13H,2-9,14-15H2,1H3,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 4-(3-octylsulfanylpropyl)benzenesulfonate?
sodium 4-(3-octylsulfanylpropyl)benzenesulfonate has a molecular weight of 366.52 g/mol, XLogP of 1.62, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(3-octylsulfanylpropyl)benzenesulfonate is sourced from PubChem (CID 23708893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).