sodium (E)-2-phenylethenesulfonate

C8H7NaO3S — CID 23678061

IUPACsodium (E)-2-phenylethenesulfonate
SMILESO=S(=O)([O-])/C=C/c1ccccc1.[Na+]
InChIInChI=1S/C8H8O3S.Na/c9-12(10,11)7-6-8-4-2-1-3-5-8;/h1-7H,(H,9,10,11);/q;+1/p-1/b7-6+;
InChIKeyMNCGMVDMOKPCSQ-UHDJGPCESA-M
MW206.20 g/mol
LogP-1.79
Rot. Bonds2

About sodium (E)-2-phenylethenesulfonate

sodium (E)-2-phenylethenesulfonate (PubChem CID 23678061) has the molecular formula C8H7NaO3S and a molecular weight of 206.20 g/mol. Its IUPAC name is sodium (E)-2-phenylethenesulfonate.

Molecular Properties

Compound Namesodium (E)-2-phenylethenesulfonate
PubChem CID23678061
Molecular FormulaC8H7NaO3S
Molecular Weight206.20 g/mol
Exact Mass206.00
IUPAC Namesodium (E)-2-phenylethenesulfonate
SMILESO=S(=O)([O-])/C=C/c1ccccc1.[Na+]
InChIInChI=1S/C8H8O3S.Na/c9-12(10,11)7-6-8-4-2-1-3-5-8;/h1-7H,(H,9,10,11);/q;+1/p-1/b7-6+;
InChIKeyMNCGMVDMOKPCSQ-UHDJGPCESA-M
XLogP-1.79
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 5-1.79
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
Sulfinylmethylbenzene
CID 639688
Potassium Xylenesulfonate
CID 23689308

Frequently Asked Questions

What is the IUPAC name of sodium (E)-2-phenylethenesulfonate?
The IUPAC name of sodium (E)-2-phenylethenesulfonate (CID 23678061) is sodium (E)-2-phenylethenesulfonate.
What is the SMILES notation for sodium (E)-2-phenylethenesulfonate?
The canonical SMILES for sodium (E)-2-phenylethenesulfonate is O=S(=O)([O-])/C=C/c1ccccc1.[Na+].
What is the InChIKey of sodium (E)-2-phenylethenesulfonate?
The InChIKey is MNCGMVDMOKPCSQ-UHDJGPCESA-M. The full InChI is InChI=1S/C8H8O3S.Na/c9-12(10,11)7-6-8-4-2-1-3-5-8;/h1-7H,(H,9,10,11);/q;+1/p-1/b7-6+;.
What are the key properties of sodium (E)-2-phenylethenesulfonate?
sodium (E)-2-phenylethenesulfonate has a molecular weight of 206.20 g/mol, XLogP of -1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-2-phenylethenesulfonate is sourced from PubChem (CID 23678061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).