sodium;benzenesulfonate;2-prop-2-enylphenol

C15H15NaO4S — CID 174320644

IUPACsodium;benzenesulfonate;2-prop-2-enylphenol
SMILESC=CCc1ccccc1O.O=S(=O)([O-])c1ccccc1.[Na+]
InChIInChI=1S/C9H10O.C6H6O3S.Na/c1-2-5-8-6-3-4-7-9(8)10;7-10(8,9)6-4-2-1-3-5-6;/h2-4,6-7,10H,1,5H2;1-5H,(H,7,8,9);/q;;+1/p-1
InChIKeyZCTVPMGOXBWYGI-UHFFFAOYSA-M
MW314.34 g/mol
LogP-0.28
Rot. Bonds3

About sodium;benzenesulfonate;2-prop-2-enylphenol

sodium;benzenesulfonate;2-prop-2-enylphenol (PubChem CID 174320644) has the molecular formula C15H15NaO4S and a molecular weight of 314.34 g/mol. Its IUPAC name is sodium;benzenesulfonate;2-prop-2-enylphenol.

Molecular Properties

Compound Namesodium;benzenesulfonate;2-prop-2-enylphenol
PubChem CID174320644
Molecular FormulaC15H15NaO4S
Molecular Weight314.34 g/mol
Exact Mass314.06
IUPAC Namesodium;benzenesulfonate;2-prop-2-enylphenol
SMILESC=CCc1ccccc1O.O=S(=O)([O-])c1ccccc1.[Na+]
InChIInChI=1S/C9H10O.C6H6O3S.Na/c1-2-5-8-6-3-4-7-9(8)10;7-10(8,9)6-4-2-1-3-5-6;/h2-4,6-7,10H,1,5H2;1-5H,(H,7,8,9);/q;;+1/p-1
InChIKeyZCTVPMGOXBWYGI-UHFFFAOYSA-M
XLogP-0.28
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-prop-2-enylphenol;sulfuryl dichloride
CID 174775131
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CID 159746801
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CID 70457137
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CID 70155060
2-prop-2-enylbenzenesulfonate;rubidium(1+)
CID 140773324
sodium;benzenesulfonate;hydrate
CID 23670746
2-(2-prop-2-enylphenyl)phenol;sulfuric acid
CID 67728772
sodium;ethoxyethane;hydride;2-prop-2-enylphenol
CID 173000215
benzenesulfonate;cadmium(2+)
CID 22604243
benzenesulfonate;thorium(4+)
CID 158251260
aluminum;benzene;benzenesulfonate
CID 174875104
naphthalen-1-ol;2-prop-2-enylphenol
CID 174719033

Frequently Asked Questions

What is the IUPAC name of sodium;benzenesulfonate;2-prop-2-enylphenol?
The IUPAC name of sodium;benzenesulfonate;2-prop-2-enylphenol (CID 174320644) is sodium;benzenesulfonate;2-prop-2-enylphenol.
What is the SMILES notation for sodium;benzenesulfonate;2-prop-2-enylphenol?
The canonical SMILES for sodium;benzenesulfonate;2-prop-2-enylphenol is C=CCc1ccccc1O.O=S(=O)([O-])c1ccccc1.[Na+].
What is the InChIKey of sodium;benzenesulfonate;2-prop-2-enylphenol?
The InChIKey is ZCTVPMGOXBWYGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O.C6H6O3S.Na/c1-2-5-8-6-3-4-7-9(8)10;7-10(8,9)6-4-2-1-3-5-6;/h2-4,6-7,10H,1,5H2;1-5H,(H,7,8,9);/q;;+1/p-1.
What are the key properties of sodium;benzenesulfonate;2-prop-2-enylphenol?
sodium;benzenesulfonate;2-prop-2-enylphenol has a molecular weight of 314.34 g/mol, XLogP of -0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzenesulfonate;2-prop-2-enylphenol is sourced from PubChem (CID 174320644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).