2-(sulfinylmethyl)benzene-1,3-dicarboxylic acid

C9H6O5S — CID 172765925

IUPAC2-(sulfinylmethyl)benzene-1,3-dicarboxylic acid
SMILESO=S=Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C9H6O5S/c10-8(11)5-2-1-3-6(9(12)13)7(5)4-15-14/h1-4H,(H,10,11)(H,12,13)
InChIKeyMHSDUUAFATXIBZ-UHFFFAOYSA-N
MW226.21 g/mol
LogP0.45
Rot. Bonds3

About 2-(sulfinylmethyl)benzene-1,3-dicarboxylic acid

2-(sulfinylmethyl)benzene-1,3-dicarboxylic acid (PubChem CID 172765925) has the molecular formula C9H6O5S and a molecular weight of 226.21 g/mol. Its IUPAC name is 2-(sulfinylmethyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(sulfinylmethyl)benzene-1,3-dicarboxylic acid
PubChem CID172765925
Molecular FormulaC9H6O5S
Molecular Weight226.21 g/mol
Exact Mass225.99
IUPAC Name2-(sulfinylmethyl)benzene-1,3-dicarboxylic acid
SMILESO=S=Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C9H6O5S/c10-8(11)5-2-1-3-6(9(12)13)7(5)4-15-14/h1-4H,(H,10,11)(H,12,13)
InChIKeyMHSDUUAFATXIBZ-UHFFFAOYSA-N
XLogP0.45
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 50.45
H-Bond Donors ≤ 52
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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Related Compounds

2-ethenylbenzene-1,3-dicarboxylic acid
CID 141248980
2-(2-carboxyethenyl)-3-chlorobenzoic acid
CID 169460610
3-bromo-2-ethenylbenzoic acid
CID 141075495
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
formic acid;phthalic acid
CID 159829564
2-hydroxybenzene-1,3-dicarboxylic acid;methane
CID 174853771
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
3-bromo-2-[(E)-hydroxyiminomethyl]benzoic acid
CID 87554289
magnesium;phthalic acid;dichloride
CID 22501626
bis(oxygen(2-));phthalic acid;titanium(4+)
CID 161084506

Frequently Asked Questions

What is the IUPAC name of 2-(sulfinylmethyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-(sulfinylmethyl)benzene-1,3-dicarboxylic acid (CID 172765925) is 2-(sulfinylmethyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(sulfinylmethyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-(sulfinylmethyl)benzene-1,3-dicarboxylic acid is O=S=Cc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 2-(sulfinylmethyl)benzene-1,3-dicarboxylic acid?
The InChIKey is MHSDUUAFATXIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O5S/c10-8(11)5-2-1-3-6(9(12)13)7(5)4-15-14/h1-4H,(H,10,11)(H,12,13).
What are the key properties of 2-(sulfinylmethyl)benzene-1,3-dicarboxylic acid?
2-(sulfinylmethyl)benzene-1,3-dicarboxylic acid has a molecular weight of 226.21 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(sulfinylmethyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 172765925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).