sodium 4-dodecoxybenzenesulfonate

C18H29NaO4S — CID 23662600

IUPACsodium 4-dodecoxybenzenesulfonate
SMILESCCCCCCCCCCCCOc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C18H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-16-22-17-12-14-18(15-13-17)23(19,20)21;/h12-15H,2-11,16H2,1H3,(H,19,20,21);/q;+1/p-1
InChIKeyQKDUCELGAVTWTI-UHFFFAOYSA-M
MW364.48 g/mol
LogP1.89
Rot. Bonds13

About sodium 4-dodecoxybenzenesulfonate

sodium 4-dodecoxybenzenesulfonate (PubChem CID 23662600) has the molecular formula C18H29NaO4S and a molecular weight of 364.48 g/mol. Its IUPAC name is sodium 4-dodecoxybenzenesulfonate.

Molecular Properties

Compound Namesodium 4-dodecoxybenzenesulfonate
PubChem CID23662600
Molecular FormulaC18H29NaO4S
Molecular Weight364.48 g/mol
Exact Mass364.17
IUPAC Namesodium 4-dodecoxybenzenesulfonate
SMILESCCCCCCCCCCCCOc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C18H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-16-22-17-12-14-18(15-13-17)23(19,20)21;/h12-15H,2-11,16H2,1H3,(H,19,20,21);/q;+1/p-1
InChIKeyQKDUCELGAVTWTI-UHFFFAOYSA-M
XLogP1.89
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 51.89
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-dodecoxybenzenesulfonate?
The IUPAC name of sodium 4-dodecoxybenzenesulfonate (CID 23662600) is sodium 4-dodecoxybenzenesulfonate.
What is the SMILES notation for sodium 4-dodecoxybenzenesulfonate?
The canonical SMILES for sodium 4-dodecoxybenzenesulfonate is CCCCCCCCCCCCOc1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-dodecoxybenzenesulfonate?
The InChIKey is QKDUCELGAVTWTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-16-22-17-12-14-18(15-13-17)23(19,20)21;/h12-15H,2-11,16H2,1H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 4-dodecoxybenzenesulfonate?
sodium 4-dodecoxybenzenesulfonate has a molecular weight of 364.48 g/mol, XLogP of 1.89, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-dodecoxybenzenesulfonate is sourced from PubChem (CID 23662600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).