sodium 4-(4-ethenylphenyl)butane-1-sulfonate

C12H15NaO3S — CID 132599727

IUPACsodium 4-(4-ethenylphenyl)butane-1-sulfonate
SMILESC=Cc1ccc(CCCCS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C12H16O3S.Na/c1-2-11-6-8-12(9-7-11)5-3-4-10-16(13,14)15;/h2,6-9H,1,3-5,10H2,(H,13,14,15);/q;+1/p-1
InChIKeyRDSCAQORDMNUOD-UHFFFAOYSA-M
MW262.31 g/mol
LogP-0.80
Rot. Bonds6

About sodium 4-(4-ethenylphenyl)butane-1-sulfonate

sodium 4-(4-ethenylphenyl)butane-1-sulfonate (PubChem CID 132599727) has the molecular formula C12H15NaO3S and a molecular weight of 262.31 g/mol. Its IUPAC name is sodium 4-(4-ethenylphenyl)butane-1-sulfonate.

Molecular Properties

Compound Namesodium 4-(4-ethenylphenyl)butane-1-sulfonate
PubChem CID132599727
Molecular FormulaC12H15NaO3S
Molecular Weight262.31 g/mol
Exact Mass262.06
IUPAC Namesodium 4-(4-ethenylphenyl)butane-1-sulfonate
SMILESC=Cc1ccc(CCCCS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C12H16O3S.Na/c1-2-11-6-8-12(9-7-11)5-3-4-10-16(13,14)15;/h2,6-9H,1,3-5,10H2,(H,13,14,15);/q;+1/p-1
InChIKeyRDSCAQORDMNUOD-UHFFFAOYSA-M
XLogP-0.80
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 5-0.80
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
Dithiipin-1,1,4,4-tetroxide analogue 7
CID 9947811
N-Benzylsulfonylhydroxylamin
CID 23645541
Benzeneethanesulfonamide
CID 204808
Sodium benzylsulfonate
CID 23668604
((1E)-2-(Methylsulfonyl)ethenyl)benzene
CID 5369327

Frequently Asked Questions

What is the IUPAC name of sodium 4-(4-ethenylphenyl)butane-1-sulfonate?
The IUPAC name of sodium 4-(4-ethenylphenyl)butane-1-sulfonate (CID 132599727) is sodium 4-(4-ethenylphenyl)butane-1-sulfonate.
What is the SMILES notation for sodium 4-(4-ethenylphenyl)butane-1-sulfonate?
The canonical SMILES for sodium 4-(4-ethenylphenyl)butane-1-sulfonate is C=Cc1ccc(CCCCS(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-(4-ethenylphenyl)butane-1-sulfonate?
The InChIKey is RDSCAQORDMNUOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16O3S.Na/c1-2-11-6-8-12(9-7-11)5-3-4-10-16(13,14)15;/h2,6-9H,1,3-5,10H2,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 4-(4-ethenylphenyl)butane-1-sulfonate?
sodium 4-(4-ethenylphenyl)butane-1-sulfonate has a molecular weight of 262.31 g/mol, XLogP of -0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(4-ethenylphenyl)butane-1-sulfonate is sourced from PubChem (CID 132599727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).