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

C9H9NaO3S — CID 23706375

IUPACsodium 2-prop-1-en-2-ylbenzenesulfonate
SMILESC=C(C)c1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H10O3S.Na/c1-7(2)8-5-3-4-6-9(8)13(10,11)12;/h3-6H,1H2,2H3,(H,10,11,12);/q;+1/p-1
InChIKeyWWROAHZHRCNITQ-UHFFFAOYSA-M
MW220.22 g/mol
LogP-1.37
Rot. Bonds2

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

sodium 2-prop-1-en-2-ylbenzenesulfonate (PubChem CID 23706375) has the molecular formula C9H9NaO3S and a molecular weight of 220.22 g/mol. Its IUPAC name is sodium 2-prop-1-en-2-ylbenzenesulfonate.

Molecular Properties

Compound Namesodium 2-prop-1-en-2-ylbenzenesulfonate
PubChem CID23706375
Molecular FormulaC9H9NaO3S
Molecular Weight220.22 g/mol
Exact Mass220.02
IUPAC Namesodium 2-prop-1-en-2-ylbenzenesulfonate
SMILESC=C(C)c1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H10O3S.Na/c1-7(2)8-5-3-4-6-9(8)13(10,11)12;/h3-6H,1H2,2H3,(H,10,11,12);/q;+1/p-1
InChIKeyWWROAHZHRCNITQ-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

calcium 3-prop-1-en-2-ylbenzene-1,2-disulfonate
CID 126569049
lithium 1,2-bis(prop-1-en-2-yl)benzene
CID 22717015
sodium;formaldehyde;2-hydroxybenzenesulfonate
CID 87657944
sodium 2-(2-methylprop-2-enoyloxy)benzenesulfonate
CID 23690021
lithium 2-prop-1-en-2-ylbenzoate
CID 102161119
sodium 2-(2-methylprop-2-enoxy)benzenesulfonate
CID 23690904
1,2-bis(prop-1-en-2-yl)benzene;hydrogen peroxide
CID 175029396
disodium;2-[1,2-diisothiocyanato-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 87072457
tetrasodium bis(2-[2-amino-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate)
CID 173446389
sodium 1-prop-1-en-2-ylanthracene-2-sulfonate
CID 140773307
2-methylbenzenesulfonate;tetramethylphosphanium
CID 22725746
sodium 4-prop-1-en-2-ylbenzenesulfonate
CID 23696519

Frequently Asked Questions

What is the IUPAC name of sodium 2-prop-1-en-2-ylbenzenesulfonate?
The IUPAC name of sodium 2-prop-1-en-2-ylbenzenesulfonate (CID 23706375) is sodium 2-prop-1-en-2-ylbenzenesulfonate.
What is the SMILES notation for sodium 2-prop-1-en-2-ylbenzenesulfonate?
The canonical SMILES for sodium 2-prop-1-en-2-ylbenzenesulfonate is C=C(C)c1ccccc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-prop-1-en-2-ylbenzenesulfonate?
The InChIKey is WWROAHZHRCNITQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O3S.Na/c1-7(2)8-5-3-4-6-9(8)13(10,11)12;/h3-6H,1H2,2H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 2-prop-1-en-2-ylbenzenesulfonate?
sodium 2-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 2-prop-1-en-2-ylbenzenesulfonate is sourced from PubChem (CID 23706375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).