styrene;2-sulfonylacetic acid

C10H10O4S — CID 159570353

IUPACstyrene;2-sulfonylacetic acid
SMILESC=Cc1ccccc1.O=C(O)C=S(=O)=O
InChIInChI=1S/C8H8.C2H2O4S/c1-2-8-6-4-3-5-7-8;3-2(4)1-7(5)6/h2-7H,1H2;1H,(H,3,4)
InChIKeyMHSQQKDKUQJCCP-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.08
Rot. Bonds2

About styrene;2-sulfonylacetic acid

styrene;2-sulfonylacetic acid (PubChem CID 159570353) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is styrene;2-sulfonylacetic acid.

Molecular Properties

Compound Namestyrene;2-sulfonylacetic acid
PubChem CID159570353
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Namestyrene;2-sulfonylacetic acid
SMILESC=Cc1ccccc1.O=C(O)C=S(=O)=O
InChIInChI=1S/C8H8.C2H2O4S/c1-2-8-6-4-3-5-7-8;3-2(4)1-7(5)6/h2-7H,1H2;1H,(H,3,4)
InChIKeyMHSQQKDKUQJCCP-UHFFFAOYSA-N
XLogP1.08
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.08
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 styrene;2-sulfonylacetic acid?
The IUPAC name of styrene;2-sulfonylacetic acid (CID 159570353) is styrene;2-sulfonylacetic acid.
What is the SMILES notation for styrene;2-sulfonylacetic acid?
The canonical SMILES for styrene;2-sulfonylacetic acid is C=Cc1ccccc1.O=C(O)C=S(=O)=O.
What is the InChIKey of styrene;2-sulfonylacetic acid?
The InChIKey is MHSQQKDKUQJCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C2H2O4S/c1-2-8-6-4-3-5-7-8;3-2(4)1-7(5)6/h2-7H,1H2;1H,(H,3,4).
What are the key properties of styrene;2-sulfonylacetic acid?
styrene;2-sulfonylacetic acid has a molecular weight of 226.25 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for styrene;2-sulfonylacetic acid is sourced from PubChem (CID 159570353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).