sodium;acetic acid;4-ethenylbenzenesulfinate

C10H11NaO4S — CID 87989707

IUPACsodium;acetic acid;4-ethenylbenzenesulfinate
SMILESC=Cc1ccc(S(=O)[O-])cc1.CC(=O)O.[Na+]
InChIInChI=1S/C8H8O2S.C2H4O2.Na/c1-2-7-3-5-8(6-4-7)11(9)10;1-2(3)4;/h2-6H,1H2,(H,9,10);1H3,(H,3,4);/q;;+1/p-1
InChIKeyCVAWIDOYALBBOU-UHFFFAOYSA-M
MW250.25 g/mol
LogP-1.34
Rot. Bonds2

About sodium;acetic acid;4-ethenylbenzenesulfinate

sodium;acetic acid;4-ethenylbenzenesulfinate (PubChem CID 87989707) has the molecular formula C10H11NaO4S and a molecular weight of 250.25 g/mol. Its IUPAC name is sodium;acetic acid;4-ethenylbenzenesulfinate.

Molecular Properties

Compound Namesodium;acetic acid;4-ethenylbenzenesulfinate
PubChem CID87989707
Molecular FormulaC10H11NaO4S
Molecular Weight250.25 g/mol
Exact Mass250.03
IUPAC Namesodium;acetic acid;4-ethenylbenzenesulfinate
SMILESC=Cc1ccc(S(=O)[O-])cc1.CC(=O)O.[Na+]
InChIInChI=1S/C8H8O2S.C2H4O2.Na/c1-2-7-3-5-8(6-4-7)11(9)10;1-2(3)4;/h2-6H,1H2,(H,9,10);1H3,(H,3,4);/q;;+1/p-1
InChIKeyCVAWIDOYALBBOU-UHFFFAOYSA-M
XLogP-1.34
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-1.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(4-ethenylphenyl)methanesulfinate
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4-ethenylbenzoic acid;silver
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CID 67731875
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CID 174478215
1-phenylethanone;styrene
CID 19811140
chloroform;propan-2-one;styrene
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1-(4-ethenylphenyl)propan-2-one
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sodium;prop-2-enoic acid;prop-1-en-2-ylbenzene;styrene
CID 56843857

Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;4-ethenylbenzenesulfinate?
The IUPAC name of sodium;acetic acid;4-ethenylbenzenesulfinate (CID 87989707) is sodium;acetic acid;4-ethenylbenzenesulfinate.
What is the SMILES notation for sodium;acetic acid;4-ethenylbenzenesulfinate?
The canonical SMILES for sodium;acetic acid;4-ethenylbenzenesulfinate is C=Cc1ccc(S(=O)[O-])cc1.CC(=O)O.[Na+].
What is the InChIKey of sodium;acetic acid;4-ethenylbenzenesulfinate?
The InChIKey is CVAWIDOYALBBOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O2S.C2H4O2.Na/c1-2-7-3-5-8(6-4-7)11(9)10;1-2(3)4;/h2-6H,1H2,(H,9,10);1H3,(H,3,4);/q;;+1/p-1.
What are the key properties of sodium;acetic acid;4-ethenylbenzenesulfinate?
sodium;acetic acid;4-ethenylbenzenesulfinate has a molecular weight of 250.25 g/mol, XLogP of -1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetic acid;4-ethenylbenzenesulfinate is sourced from PubChem (CID 87989707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).