sodium 3-phenylpropa-1,2-diene-1-sulfonate

C9H7NaO3S — CID 23666256

IUPACsodium 3-phenylpropa-1,2-diene-1-sulfonate
SMILESO=S(=O)([O-])C=C=Cc1ccccc1.[Na+]
InChIInChI=1S/C9H8O3S.Na/c10-13(11,12)8-4-7-9-5-2-1-3-6-9;/h1-3,5-8H,(H,10,11,12);/q;+1/p-1
InChIKeyQSHOOBOVUONRGU-UHFFFAOYSA-M
MW218.21 g/mol
LogP-1.64
Rot. Bonds2

About sodium 3-phenylpropa-1,2-diene-1-sulfonate

sodium 3-phenylpropa-1,2-diene-1-sulfonate (PubChem CID 23666256) has the molecular formula C9H7NaO3S and a molecular weight of 218.21 g/mol. Its IUPAC name is sodium 3-phenylpropa-1,2-diene-1-sulfonate.

Molecular Properties

Compound Namesodium 3-phenylpropa-1,2-diene-1-sulfonate
PubChem CID23666256
Molecular FormulaC9H7NaO3S
Molecular Weight218.21 g/mol
Exact Mass218.00
IUPAC Namesodium 3-phenylpropa-1,2-diene-1-sulfonate
SMILESO=S(=O)([O-])C=C=Cc1ccccc1.[Na+]
InChIInChI=1S/C9H8O3S.Na/c10-13(11,12)8-4-7-9-5-2-1-3-6-9;/h1-3,5-8H,(H,10,11,12);/q;+1/p-1
InChIKeyQSHOOBOVUONRGU-UHFFFAOYSA-M
XLogP-1.64
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-1.64
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

Phenylmethylsulfonyl Fluoride
CID 4784
Benzylsulfonic acid
CID 7532
Sodium 4-styrenesulfonate
CID 3571582
Benzenemethanesulfonamide
CID 78318
2-Phenylethynesulfonamide
CID 327653
Phenylmethanesulfonyl chloride
CID 74740
Phenylmethanesulfinic acid
CID 3311411
alpha-(Methylsulphonyl)toluene
CID 76562
Petivericin
CID 10244468
Dibenzyl sulfone
CID 69282
Potassium Xylenesulfonate
CID 23689308
alpha-(Methylsulphinyl)toluene
CID 69991

Frequently Asked Questions

What is the IUPAC name of sodium 3-phenylpropa-1,2-diene-1-sulfonate?
The IUPAC name of sodium 3-phenylpropa-1,2-diene-1-sulfonate (CID 23666256) is sodium 3-phenylpropa-1,2-diene-1-sulfonate.
What is the SMILES notation for sodium 3-phenylpropa-1,2-diene-1-sulfonate?
The canonical SMILES for sodium 3-phenylpropa-1,2-diene-1-sulfonate is O=S(=O)([O-])C=C=Cc1ccccc1.[Na+].
What is the InChIKey of sodium 3-phenylpropa-1,2-diene-1-sulfonate?
The InChIKey is QSHOOBOVUONRGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8O3S.Na/c10-13(11,12)8-4-7-9-5-2-1-3-6-9;/h1-3,5-8H,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 3-phenylpropa-1,2-diene-1-sulfonate?
sodium 3-phenylpropa-1,2-diene-1-sulfonate has a molecular weight of 218.21 g/mol, XLogP of -1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-phenylpropa-1,2-diene-1-sulfonate is sourced from PubChem (CID 23666256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).