3-methoxycarbonyl-4-sulfanylbenzoic acid

C9H8O4S — CID 91874282

IUPAC3-methoxycarbonyl-4-sulfanylbenzoic acid
SMILESCOC(=O)c1cc(C(=O)O)ccc1S
InChIInChI=1S/C9H8O4S/c1-13-9(12)6-4-5(8(10)11)2-3-7(6)14/h2-4,14H,1H3,(H,10,11)
InChIKeyDOFDVRPFZRCLTL-UHFFFAOYSA-N
MW212.23 g/mol
LogP1.46
Rot. Bonds2

About 3-methoxycarbonyl-4-sulfanylbenzoic acid

3-methoxycarbonyl-4-sulfanylbenzoic acid (PubChem CID 91874282) has the molecular formula C9H8O4S and a molecular weight of 212.23 g/mol. Its IUPAC name is 3-methoxycarbonyl-4-sulfanylbenzoic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-4-sulfanylbenzoic acid
PubChem CID91874282
Molecular FormulaC9H8O4S
Molecular Weight212.23 g/mol
Exact Mass212.01
IUPAC Name3-methoxycarbonyl-4-sulfanylbenzoic acid
SMILESCOC(=O)c1cc(C(=O)O)ccc1S
InChIInChI=1S/C9H8O4S/c1-13-9(12)6-4-5(8(10)11)2-3-7(6)14/h2-4,14H,1H3,(H,10,11)
InChIKeyDOFDVRPFZRCLTL-UHFFFAOYSA-N
XLogP1.46
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 5-methyl-2-sulfanylbenzoate
CID 142542587
3-(bromomethyl)-4-methoxycarbonylbenzoic acid
CID 141496614
ethane;4-methoxycarbonylphthalic acid
CID 143938031
3-methoxycarbonyl-4-prop-2-enoxybenzoic acid
CID 71429807
CID 67391169
CID 67391169
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
3,4-bis(sulfanyl)benzoic acid
CID 46916122
zinc methyl 3-hydroxy-4-sulfanylbenzoate
CID 22351831
6-carboxy-3-methoxycarbonylnaphthalen-2-olate
CID 71358294
dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid
CID 67578503
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
4-[(4-fluorophenyl)methyl]-3-methoxycarbonylbenzoic acid
CID 18476060

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-4-sulfanylbenzoic acid?
The IUPAC name of 3-methoxycarbonyl-4-sulfanylbenzoic acid (CID 91874282) is 3-methoxycarbonyl-4-sulfanylbenzoic acid.
What is the SMILES notation for 3-methoxycarbonyl-4-sulfanylbenzoic acid?
The canonical SMILES for 3-methoxycarbonyl-4-sulfanylbenzoic acid is COC(=O)c1cc(C(=O)O)ccc1S.
What is the InChIKey of 3-methoxycarbonyl-4-sulfanylbenzoic acid?
The InChIKey is DOFDVRPFZRCLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4S/c1-13-9(12)6-4-5(8(10)11)2-3-7(6)14/h2-4,14H,1H3,(H,10,11).
What are the key properties of 3-methoxycarbonyl-4-sulfanylbenzoic acid?
3-methoxycarbonyl-4-sulfanylbenzoic acid has a molecular weight of 212.23 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-4-sulfanylbenzoic acid is sourced from PubChem (CID 91874282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).