sodium 4-prop-1-en-2-ylbenzenesulfonate

C9H9NaO3S — CID 23696519

IUPACsodium 4-prop-1-en-2-ylbenzenesulfonate
SMILESC=C(C)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C9H10O3S.Na/c1-7(2)8-3-5-9(6-4-8)13(10,11)12;/h3-6H,1H2,2H3,(H,10,11,12);/q;+1/p-1
InChIKeyBSOYABPRQRGHHE-UHFFFAOYSA-M
MW220.22 g/mol
LogP-1.37
Rot. Bonds2

About sodium 4-prop-1-en-2-ylbenzenesulfonate

sodium 4-prop-1-en-2-ylbenzenesulfonate (PubChem CID 23696519) has the molecular formula C9H9NaO3S and a molecular weight of 220.22 g/mol. Its IUPAC name is sodium 4-prop-1-en-2-ylbenzenesulfonate.

Molecular Properties

Compound Namesodium 4-prop-1-en-2-ylbenzenesulfonate
PubChem CID23696519
Molecular FormulaC9H9NaO3S
Molecular Weight220.22 g/mol
Exact Mass220.02
IUPAC Namesodium 4-prop-1-en-2-ylbenzenesulfonate
SMILESC=C(C)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C9H10O3S.Na/c1-7(2)8-3-5-9(6-4-8)13(10,11)12;/h3-6H,1H2,2H3,(H,10,11,12);/q;+1/p-1
InChIKeyBSOYABPRQRGHHE-UHFFFAOYSA-M
XLogP-1.37
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-1.37
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

CID 88815363
CID 88815363
1-propan-2-ylsulfonyl-4-prop-1-en-2-ylbenzene
CID 89343699
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
lithium 4-carboxybenzenesulfonate
CID 175581947
bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate
CID 22630629
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
lithium;sodium;bis(4-hydroxybenzenesulfonate)
CID 173430636
magnesium 4-sulfonatobenzoate
CID 162314428
dipotassium;4-sulfonatobenzoate
CID 112758441
disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate
CID 167311689

Frequently Asked Questions

What is the IUPAC name of sodium 4-prop-1-en-2-ylbenzenesulfonate?
The IUPAC name of sodium 4-prop-1-en-2-ylbenzenesulfonate (CID 23696519) is sodium 4-prop-1-en-2-ylbenzenesulfonate.
What is the SMILES notation for sodium 4-prop-1-en-2-ylbenzenesulfonate?
The canonical SMILES for sodium 4-prop-1-en-2-ylbenzenesulfonate is C=C(C)c1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-prop-1-en-2-ylbenzenesulfonate?
The InChIKey is BSOYABPRQRGHHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O3S.Na/c1-7(2)8-3-5-9(6-4-8)13(10,11)12;/h3-6H,1H2,2H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 4-prop-1-en-2-ylbenzenesulfonate?
sodium 4-prop-1-en-2-ylbenzenesulfonate has a molecular weight of 220.22 g/mol, XLogP of -1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-prop-1-en-2-ylbenzenesulfonate is sourced from PubChem (CID 23696519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).