sodium 4-decan-2-ylbenzenesulfonate

C16H25NaO3S — CID 23691725

IUPACsodium 4-decan-2-ylbenzenesulfonate
SMILESCCCCCCCCC(C)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C16H26O3S.Na/c1-3-4-5-6-7-8-9-14(2)15-10-12-16(13-11-15)20(17,18)19;/h10-14H,3-9H2,1-2H3,(H,17,18,19);/q;+1/p-1
InChIKeyHJIRZYHOLOBQCA-UHFFFAOYSA-M
MW320.43 g/mol
LogP1.45
Rot. Bonds9

About sodium 4-decan-2-ylbenzenesulfonate

sodium 4-decan-2-ylbenzenesulfonate (PubChem CID 23691725) has the molecular formula C16H25NaO3S and a molecular weight of 320.43 g/mol. Its IUPAC name is sodium 4-decan-2-ylbenzenesulfonate.

Molecular Properties

Compound Namesodium 4-decan-2-ylbenzenesulfonate
PubChem CID23691725
Molecular FormulaC16H25NaO3S
Molecular Weight320.43 g/mol
Exact Mass320.14
IUPAC Namesodium 4-decan-2-ylbenzenesulfonate
SMILESCCCCCCCCC(C)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C16H26O3S.Na/c1-3-4-5-6-7-8-9-14(2)15-10-12-16(13-11-15)20(17,18)19;/h10-14H,3-9H2,1-2H3,(H,17,18,19);/q;+1/p-1
InChIKeyHJIRZYHOLOBQCA-UHFFFAOYSA-M
XLogP1.45
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.45
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-dodecan-2-ylbenzenesulfonate;methane
CID 160695225
sodium 4-octadecan-7-ylbenzenesulfonate
CID 101426973
sodium 4-pentadecan-8-ylbenzenesulfonate
CID 100958990
sodium 4-docosan-11-ylbenzenesulfonate
CID 101217064
4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid
CID 169446924
4-[(2S)-undecan-2-yl]benzenesulfonic acid
CID 124577681
4-undecan-2-ylbenzenesulfonic acid
CID 6454295
sodium 4-nonadecan-3-ylbenzenesulfonate
CID 164851691
sodium 4-tetradecan-3-ylbenzenesulfonate
CID 138394823
sodium 4-hexadecan-4-ylbenzenesulfonate
CID 164851731
sodium 4-undecan-3-ylbenzenesulfonate
CID 23707964
4-decan-5-ylbenzenesulfonate
CID 140652920

Frequently Asked Questions

What is the IUPAC name of sodium 4-decan-2-ylbenzenesulfonate?
The IUPAC name of sodium 4-decan-2-ylbenzenesulfonate (CID 23691725) is sodium 4-decan-2-ylbenzenesulfonate.
What is the SMILES notation for sodium 4-decan-2-ylbenzenesulfonate?
The canonical SMILES for sodium 4-decan-2-ylbenzenesulfonate is CCCCCCCCC(C)c1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-decan-2-ylbenzenesulfonate?
The InChIKey is HJIRZYHOLOBQCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H26O3S.Na/c1-3-4-5-6-7-8-9-14(2)15-10-12-16(13-11-15)20(17,18)19;/h10-14H,3-9H2,1-2H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 4-decan-2-ylbenzenesulfonate?
sodium 4-decan-2-ylbenzenesulfonate has a molecular weight of 320.43 g/mol, XLogP of 1.45, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-decan-2-ylbenzenesulfonate is sourced from PubChem (CID 23691725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).