sodium 4-dodecan-3-ylbenzenesulfonate

C18H29NaO3S — CID 23707968

IUPACsodium 4-dodecan-3-ylbenzenesulfonate
SMILESCCCCCCCCCC(CC)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C18H30O3S.Na/c1-3-5-6-7-8-9-10-11-16(4-2)17-12-14-18(15-13-17)22(19,20)21;/h12-16H,3-11H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyHOXWFOVSCUWIEH-UHFFFAOYSA-M
MW348.48 g/mol
LogP2.23
Rot. Bonds11

About sodium 4-dodecan-3-ylbenzenesulfonate

sodium 4-dodecan-3-ylbenzenesulfonate (PubChem CID 23707968) has the molecular formula C18H29NaO3S and a molecular weight of 348.48 g/mol. Its IUPAC name is sodium 4-dodecan-3-ylbenzenesulfonate.

Molecular Properties

Compound Namesodium 4-dodecan-3-ylbenzenesulfonate
PubChem CID23707968
Molecular FormulaC18H29NaO3S
Molecular Weight348.48 g/mol
Exact Mass348.17
IUPAC Namesodium 4-dodecan-3-ylbenzenesulfonate
SMILESCCCCCCCCCC(CC)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C18H30O3S.Na/c1-3-5-6-7-8-9-10-11-16(4-2)17-12-14-18(15-13-17)22(19,20)21;/h12-16H,3-11H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyHOXWFOVSCUWIEH-UHFFFAOYSA-M
XLogP2.23
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of sodium 4-dodecan-3-ylbenzenesulfonate?
The IUPAC name of sodium 4-dodecan-3-ylbenzenesulfonate (CID 23707968) is sodium 4-dodecan-3-ylbenzenesulfonate.
What is the SMILES notation for sodium 4-dodecan-3-ylbenzenesulfonate?
The canonical SMILES for sodium 4-dodecan-3-ylbenzenesulfonate is CCCCCCCCCC(CC)c1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-dodecan-3-ylbenzenesulfonate?
The InChIKey is HOXWFOVSCUWIEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30O3S.Na/c1-3-5-6-7-8-9-10-11-16(4-2)17-12-14-18(15-13-17)22(19,20)21;/h12-16H,3-11H2,1-2H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 4-dodecan-3-ylbenzenesulfonate?
sodium 4-dodecan-3-ylbenzenesulfonate has a molecular weight of 348.48 g/mol, XLogP of 2.23, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-dodecan-3-ylbenzenesulfonate is sourced from PubChem (CID 23707968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).