sodium 6-(4-ethenylphenyl)hexane-1-sulfonate

C14H19NaO3S — CID 166153146

IUPACsodium 6-(4-ethenylphenyl)hexane-1-sulfonate
SMILESC=Cc1ccc(CCCCCCS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C14H20O3S.Na/c1-2-13-8-10-14(11-9-13)7-5-3-4-6-12-18(15,16)17;/h2,8-11H,1,3-7,12H2,(H,15,16,17);/q;+1/p-1
InChIKeyVHECYFCFZVMNOW-UHFFFAOYSA-M
MW290.36 g/mol
LogP-0.02
Rot. Bonds8

About sodium 6-(4-ethenylphenyl)hexane-1-sulfonate

sodium 6-(4-ethenylphenyl)hexane-1-sulfonate (PubChem CID 166153146) has the molecular formula C14H19NaO3S and a molecular weight of 290.36 g/mol. Its IUPAC name is sodium 6-(4-ethenylphenyl)hexane-1-sulfonate.

Molecular Properties

Compound Namesodium 6-(4-ethenylphenyl)hexane-1-sulfonate
PubChem CID166153146
Molecular FormulaC14H19NaO3S
Molecular Weight290.36 g/mol
Exact Mass290.10
IUPAC Namesodium 6-(4-ethenylphenyl)hexane-1-sulfonate
SMILESC=Cc1ccc(CCCCCCS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C14H20O3S.Na/c1-2-13-8-10-14(11-9-13)7-5-3-4-6-12-18(15,16)17;/h2,8-11H,1,3-7,12H2,(H,15,16,17);/q;+1/p-1
InChIKeyVHECYFCFZVMNOW-UHFFFAOYSA-M
XLogP-0.02
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 5-0.02
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

Phenylmethylsulfonyl Fluoride
CID 4784
Benzylsulfonic acid
CID 7532
Benzenemethanesulfonamide
CID 78318
Phenylmethanesulfonyl chloride
CID 74740
Phenylmethanesulfinic acid
CID 3311411
alpha-(Methylsulphonyl)toluene
CID 76562
Potassium Xylenesulfonate
CID 23689308
Sodium 4-octylbenzene sulfonate
CID 23670838
Benzeneethanesulfonamide
CID 204808
Sodium benzylsulfonate
CID 23668604
((1E)-2-(Methylsulfonyl)ethenyl)benzene
CID 5369327
3-Phenylpropane-1-sulfonamide
CID 12574638

Frequently Asked Questions

What is the IUPAC name of sodium 6-(4-ethenylphenyl)hexane-1-sulfonate?
The IUPAC name of sodium 6-(4-ethenylphenyl)hexane-1-sulfonate (CID 166153146) is sodium 6-(4-ethenylphenyl)hexane-1-sulfonate.
What is the SMILES notation for sodium 6-(4-ethenylphenyl)hexane-1-sulfonate?
The canonical SMILES for sodium 6-(4-ethenylphenyl)hexane-1-sulfonate is C=Cc1ccc(CCCCCCS(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 6-(4-ethenylphenyl)hexane-1-sulfonate?
The InChIKey is VHECYFCFZVMNOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20O3S.Na/c1-2-13-8-10-14(11-9-13)7-5-3-4-6-12-18(15,16)17;/h2,8-11H,1,3-7,12H2,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 6-(4-ethenylphenyl)hexane-1-sulfonate?
sodium 6-(4-ethenylphenyl)hexane-1-sulfonate has a molecular weight of 290.36 g/mol, XLogP of -0.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-(4-ethenylphenyl)hexane-1-sulfonate is sourced from PubChem (CID 166153146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).