sodium;1,4-bis(ethenyl)benzene;hydride;2-phenylethenesulfonic acid

C18H19NaO3S — CID 174291197

IUPACsodium;1,4-bis(ethenyl)benzene;hydride;2-phenylethenesulfonic acid
SMILESC=Cc1ccc(C=C)cc1.O=S(=O)(O)C=Cc1ccccc1.[H-].[Na+]
InChIInChI=1S/C10H10.C8H8O3S.Na.H/c1-3-9-5-7-10(4-2)8-6-9;9-12(10,11)7-6-8-4-2-1-3-5-8;;/h3-8H,1-2H2;1-7H,(H,9,10,11);;/q;;+1;-1
InChIKeySEKHGRHDZMKDAW-UHFFFAOYSA-N
MW338.40 g/mol
LogP1.63
Rot. Bonds4

About sodium;1,4-bis(ethenyl)benzene;hydride;2-phenylethenesulfonic acid

sodium;1,4-bis(ethenyl)benzene;hydride;2-phenylethenesulfonic acid (PubChem CID 174291197) has the molecular formula C18H19NaO3S and a molecular weight of 338.40 g/mol. Its IUPAC name is sodium;1,4-bis(ethenyl)benzene;hydride;2-phenylethenesulfonic acid.

Molecular Properties

Compound Namesodium;1,4-bis(ethenyl)benzene;hydride;2-phenylethenesulfonic acid
PubChem CID174291197
Molecular FormulaC18H19NaO3S
Molecular Weight338.40 g/mol
Exact Mass338.10
IUPAC Namesodium;1,4-bis(ethenyl)benzene;hydride;2-phenylethenesulfonic acid
SMILESC=Cc1ccc(C=C)cc1.O=S(=O)(O)C=Cc1ccccc1.[H-].[Na+]
InChIInChI=1S/C10H10.C8H8O3S.Na.H/c1-3-9-5-7-10(4-2)8-6-9;9-12(10,11)7-6-8-4-2-1-3-5-8;;/h3-8H,1-2H2;1-7H,(H,9,10,11);;/q;;+1;-1
InChIKeySEKHGRHDZMKDAW-UHFFFAOYSA-N
XLogP1.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-methylprop-2-enamide;2-phenylethenesulfonic acid
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ethenyl 2-phenylethenesulfonate;styrene
CID 174440573
sodium;buta-1,3-diene;2-methylbuta-1,3-diene;2-phenylethenesulfonate
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CID 173243903

Frequently Asked Questions

What is the IUPAC name of sodium;1,4-bis(ethenyl)benzene;hydride;2-phenylethenesulfonic acid?
The IUPAC name of sodium;1,4-bis(ethenyl)benzene;hydride;2-phenylethenesulfonic acid (CID 174291197) is sodium;1,4-bis(ethenyl)benzene;hydride;2-phenylethenesulfonic acid.
What is the SMILES notation for sodium;1,4-bis(ethenyl)benzene;hydride;2-phenylethenesulfonic acid?
The canonical SMILES for sodium;1,4-bis(ethenyl)benzene;hydride;2-phenylethenesulfonic acid is C=Cc1ccc(C=C)cc1.O=S(=O)(O)C=Cc1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;1,4-bis(ethenyl)benzene;hydride;2-phenylethenesulfonic acid?
The InChIKey is SEKHGRHDZMKDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10.C8H8O3S.Na.H/c1-3-9-5-7-10(4-2)8-6-9;9-12(10,11)7-6-8-4-2-1-3-5-8;;/h3-8H,1-2H2;1-7H,(H,9,10,11);;/q;;+1;-1.
What are the key properties of sodium;1,4-bis(ethenyl)benzene;hydride;2-phenylethenesulfonic acid?
sodium;1,4-bis(ethenyl)benzene;hydride;2-phenylethenesulfonic acid has a molecular weight of 338.40 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,4-bis(ethenyl)benzene;hydride;2-phenylethenesulfonic acid is sourced from PubChem (CID 174291197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).