2-(2-sulfinophenyl)acetic acid

C8H8O4S — CID 57317218

IUPAC2-(2-sulfinophenyl)acetic acid
SMILESO=C(O)Cc1ccccc1S(=O)O
InChIInChI=1S/C8H8O4S/c9-8(10)5-6-3-1-2-4-7(6)13(11)12/h1-4H,5H2,(H,9,10)(H,11,12)
InChIKeyHXKDFWFOODNVGV-UHFFFAOYSA-N
MW200.22 g/mol
LogP0.89
Rot. Bonds3

About 2-(2-sulfinophenyl)acetic acid

2-(2-sulfinophenyl)acetic acid (PubChem CID 57317218) has the molecular formula C8H8O4S and a molecular weight of 200.22 g/mol. Its IUPAC name is 2-(2-sulfinophenyl)acetic acid.

Molecular Properties

Compound Name2-(2-sulfinophenyl)acetic acid
PubChem CID57317218
Molecular FormulaC8H8O4S
Molecular Weight200.22 g/mol
Exact Mass200.01
IUPAC Name2-(2-sulfinophenyl)acetic acid
SMILESO=C(O)Cc1ccccc1S(=O)O
InChIInChI=1S/C8H8O4S/c9-8(10)5-6-3-1-2-4-7(6)13(11)12/h1-4H,5H2,(H,9,10)(H,11,12)
InChIKeyHXKDFWFOODNVGV-UHFFFAOYSA-N
XLogP0.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(S)-methylsulfinyl]phenyl]acetic acid
CID 97358995
benzene-1,2-disulfinic acid
CID 19813698
CID 172781038
CID 172781038
CID 172781001
CID 172781001
2-dodecylbenzenesulfinic acid
CID 15610301
azane;bis(2-(2-hydroxyphenyl)acetic acid)
CID 70465939
tetrakis(2-naphthalen-1-ylacetic acid);samarium
CID 175232376
azane;2-(2-ethylphenyl)acetic acid
CID 70384426
2-(2-methylphenyl)acetic acid
CID 67440217
2-[2-(2-amino-2-oxoethyl)phenyl]acetic acid
CID 91115166
potassium;2-naphthalen-1-ylacetic acid;hydroxide
CID 174974988
copper 2-phenylacetic acid
CID 54609410

Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfinophenyl)acetic acid?
The IUPAC name of 2-(2-sulfinophenyl)acetic acid (CID 57317218) is 2-(2-sulfinophenyl)acetic acid.
What is the SMILES notation for 2-(2-sulfinophenyl)acetic acid?
The canonical SMILES for 2-(2-sulfinophenyl)acetic acid is O=C(O)Cc1ccccc1S(=O)O.
What is the InChIKey of 2-(2-sulfinophenyl)acetic acid?
The InChIKey is HXKDFWFOODNVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4S/c9-8(10)5-6-3-1-2-4-7(6)13(11)12/h1-4H,5H2,(H,9,10)(H,11,12).
What are the key properties of 2-(2-sulfinophenyl)acetic acid?
2-(2-sulfinophenyl)acetic acid has a molecular weight of 200.22 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfinophenyl)acetic acid is sourced from PubChem (CID 57317218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).