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Molecule
2-[(Carboxymethyl)Thio]Benzoic Acid
CAS: 135-13-7 · C9H8O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 135-13-7
- Molecular Formula
- C9H8O4S
- Molecular Mass
- 212.23 g/mol
Identifiers
CAS Registry Number
135-13-7
SMILES
O=C(O)CSc1ccccc1C(=O)O
InChI Key
GMBZSYUPMWCDGK-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
Names and Synonyms
- 2-[(Carboxymethyl)Thio]Benzoic Acid Synonym
- Benzoic acid, 2-[(carboxymethyl)thio]- Synonym
- Benzoic acid, o-[(carboxymethyl)thio]- Synonym
- Benzoic acid, o-(carboxymethylmercapto)- Synonym
- 2-[(Carboxymethyl)thio]benzoic acid Synonym
- o-[(Carboxymethyl)thio]benzoic acid Synonym
- (o-Carboxyphenylthio)acetic acid Synonym
- NSC 379 Synonym
- NSC 5347 Synonym
- 2-[(Carboxymethyl)sulfanyl]benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.23 g/mol | CAS Common Chemistry |
| 212.226 g/mol | RDKit | |
| 214.112 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1SCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=GMBZSYUPMWCDGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 215 °C | CAS Common Chemistry |
| Name | 2-[(Carboxymethyl)thio]benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.5615 | RDKit |
| Molar Refractivity | 51.76110000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 212.014329736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 212.23 g/mol. Edit any field — others recompute live.
