ethylbenzene;2-sulfonylacetic acid

C10H12O4S — CID 88505271

IUPACethylbenzene;2-sulfonylacetic acid
SMILESCCc1ccccc1.O=C(O)C=S(=O)=O
InChIInChI=1S/C8H10.C2H2O4S/c1-2-8-6-4-3-5-7-8;3-2(4)1-7(5)6/h3-7H,2H2,1H3;1H,(H,3,4)
InChIKeyRGKHINXPYOOHQP-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.00
Rot. Bonds2

About ethylbenzene;2-sulfonylacetic acid

ethylbenzene;2-sulfonylacetic acid (PubChem CID 88505271) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is ethylbenzene;2-sulfonylacetic acid.

Molecular Properties

Compound Nameethylbenzene;2-sulfonylacetic acid
PubChem CID88505271
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Nameethylbenzene;2-sulfonylacetic acid
SMILESCCc1ccccc1.O=C(O)C=S(=O)=O
InChIInChI=1S/C8H10.C2H2O4S/c1-2-8-6-4-3-5-7-8;3-2(4)1-7(5)6/h3-7H,2H2,1H3;1H,(H,3,4)
InChIKeyRGKHINXPYOOHQP-UHFFFAOYSA-N
XLogP1.00
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethylbenzene;2-sulfonylacetic acid?
The IUPAC name of ethylbenzene;2-sulfonylacetic acid (CID 88505271) is ethylbenzene;2-sulfonylacetic acid.
What is the SMILES notation for ethylbenzene;2-sulfonylacetic acid?
The canonical SMILES for ethylbenzene;2-sulfonylacetic acid is CCc1ccccc1.O=C(O)C=S(=O)=O.
What is the InChIKey of ethylbenzene;2-sulfonylacetic acid?
The InChIKey is RGKHINXPYOOHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C2H2O4S/c1-2-8-6-4-3-5-7-8;3-2(4)1-7(5)6/h3-7H,2H2,1H3;1H,(H,3,4).
What are the key properties of ethylbenzene;2-sulfonylacetic acid?
ethylbenzene;2-sulfonylacetic acid has a molecular weight of 228.27 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;2-sulfonylacetic acid is sourced from PubChem (CID 88505271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).