sodium 4-heptan-4-ylbenzenesulfonate

C13H19NaO3S — CID 164851730

IUPACsodium 4-heptan-4-ylbenzenesulfonate
SMILESCCCC(CCC)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C13H20O3S.Na/c1-3-5-11(6-4-2)12-7-9-13(10-8-12)17(14,15)16;/h7-11H,3-6H2,1-2H3,(H,14,15,16);/q;+1/p-1
InChIKeyLUYZMWZAVKQQKK-UHFFFAOYSA-M
MW278.35 g/mol
LogP0.28
Rot. Bonds6

About sodium 4-heptan-4-ylbenzenesulfonate

sodium 4-heptan-4-ylbenzenesulfonate (PubChem CID 164851730) has the molecular formula C13H19NaO3S and a molecular weight of 278.35 g/mol. Its IUPAC name is sodium 4-heptan-4-ylbenzenesulfonate.

Molecular Properties

Compound Namesodium 4-heptan-4-ylbenzenesulfonate
PubChem CID164851730
Molecular FormulaC13H19NaO3S
Molecular Weight278.35 g/mol
Exact Mass278.10
IUPAC Namesodium 4-heptan-4-ylbenzenesulfonate
SMILESCCCC(CCC)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C13H20O3S.Na/c1-3-5-11(6-4-2)12-7-9-13(10-8-12)17(14,15)16;/h7-11H,3-6H2,1-2H3,(H,14,15,16);/q;+1/p-1
InChIKeyLUYZMWZAVKQQKK-UHFFFAOYSA-M
XLogP0.28
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 4-hexadecan-4-ylbenzenesulfonate
CID 164851731
sodium 4-pentadecan-8-ylbenzenesulfonate
CID 100958990
sodium 4-octadecan-7-ylbenzenesulfonate
CID 101426973
sodium 4-docosan-11-ylbenzenesulfonate
CID 101217064
4-decan-5-ylbenzenesulfonate
CID 140652920
sodium 4-nonadecan-3-ylbenzenesulfonate
CID 164851691
sodium 4-tetradecan-3-ylbenzenesulfonate
CID 138394823
sodium 4-undecan-3-ylbenzenesulfonate
CID 23707964
sodium 4-dodec-11-en-6-ylbenzenesulfonate
CID 101371270
sodium 4-decan-2-ylbenzenesulfonate
CID 23691725
4-(4-methylsulfonylphenyl)heptan-1-amine
CID 83926289
4-[(2R)-butan-2-yl]benzenesulfonate
CID 140600971

Frequently Asked Questions

What is the IUPAC name of sodium 4-heptan-4-ylbenzenesulfonate?
The IUPAC name of sodium 4-heptan-4-ylbenzenesulfonate (CID 164851730) is sodium 4-heptan-4-ylbenzenesulfonate.
What is the SMILES notation for sodium 4-heptan-4-ylbenzenesulfonate?
The canonical SMILES for sodium 4-heptan-4-ylbenzenesulfonate is CCCC(CCC)c1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-heptan-4-ylbenzenesulfonate?
The InChIKey is LUYZMWZAVKQQKK-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20O3S.Na/c1-3-5-11(6-4-2)12-7-9-13(10-8-12)17(14,15)16;/h7-11H,3-6H2,1-2H3,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 4-heptan-4-ylbenzenesulfonate?
sodium 4-heptan-4-ylbenzenesulfonate has a molecular weight of 278.35 g/mol, XLogP of 0.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-heptan-4-ylbenzenesulfonate is sourced from PubChem (CID 164851730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).