bis(2-methoxycarbonylphenyl)methylsulfanium

C17H17O4S+ — CID 18471242

IUPACbis(2-methoxycarbonylphenyl)methylsulfanium
SMILESCOC(=O)c1ccccc1C([SH2+])c1ccccc1C(=O)OC
InChIInChI=1S/C17H16O4S/c1-20-16(18)13-9-5-3-7-11(13)15(22)12-8-4-6-10-14(12)17(19)21-2/h3-10,15,22H,1-2H3/p+1
InChIKeyAYHUBFIVCAULTI-UHFFFAOYSA-O
MW317.39 g/mol
LogP2.36
Rot. Bonds4

About bis(2-methoxycarbonylphenyl)methylsulfanium

bis(2-methoxycarbonylphenyl)methylsulfanium (PubChem CID 18471242) has the molecular formula C17H17O4S+ and a molecular weight of 317.39 g/mol. Its IUPAC name is bis(2-methoxycarbonylphenyl)methylsulfanium.

Molecular Properties

Compound Namebis(2-methoxycarbonylphenyl)methylsulfanium
PubChem CID18471242
Molecular FormulaC17H17O4S+
Molecular Weight317.39 g/mol
Exact Mass317.08
IUPAC Namebis(2-methoxycarbonylphenyl)methylsulfanium
SMILESCOC(=O)c1ccccc1C([SH2+])c1ccccc1C(=O)OC
InChIInChI=1S/C17H16O4S/c1-20-16(18)13-9-5-3-7-11(13)15(22)12-8-4-6-10-14(12)17(19)21-2/h3-10,15,22H,1-2H3/p+1
InChIKeyAYHUBFIVCAULTI-UHFFFAOYSA-O
XLogP2.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(2-methoxycarbonylphenyl)methylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate
CID 171211043
methyl 2-[(1R)-1-cyanoethyl]benzoate
CID 146001416
methyl 2-(2-amino-1-chloro-2-oxoethyl)benzoate
CID 174762965
methyl 2-[(1S)-1,3-diaminopropyl]benzoate
CID 171230647
methyl 2-(1-aminoprop-2-enyl)benzoate
CID 55273235
methyl 2-(2-oxo-1-trimethylsilylpropyl)benzoate
CID 174909112
methyl 2-[acetyloxy(chloro)methyl]benzoate
CID 140615653
methyl 2-phosphanylbenzoate
CID 156736008
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844

Frequently Asked Questions

What is the IUPAC name of bis(2-methoxycarbonylphenyl)methylsulfanium?
The IUPAC name of bis(2-methoxycarbonylphenyl)methylsulfanium (CID 18471242) is bis(2-methoxycarbonylphenyl)methylsulfanium.
What is the SMILES notation for bis(2-methoxycarbonylphenyl)methylsulfanium?
The canonical SMILES for bis(2-methoxycarbonylphenyl)methylsulfanium is COC(=O)c1ccccc1C([SH2+])c1ccccc1C(=O)OC.
What is the InChIKey of bis(2-methoxycarbonylphenyl)methylsulfanium?
The InChIKey is AYHUBFIVCAULTI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16O4S/c1-20-16(18)13-9-5-3-7-11(13)15(22)12-8-4-6-10-14(12)17(19)21-2/h3-10,15,22H,1-2H3/p+1.
What are the key properties of bis(2-methoxycarbonylphenyl)methylsulfanium?
bis(2-methoxycarbonylphenyl)methylsulfanium has a molecular weight of 317.39 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methoxycarbonylphenyl)methylsulfanium is sourced from PubChem (CID 18471242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).