sodium 4-methoxycarbonylbenzenethiolate

C8H7NaO2S — CID 102377874

IUPACsodium 4-methoxycarbonylbenzenethiolate
SMILESCOC(=O)c1ccc([S-])cc1.[Na+]
InChIInChI=1S/C8H8O2S.Na/c1-10-8(9)6-2-4-7(11)5-3-6;/h2-5,11H,1H3;/q;+1/p-1
InChIKeyWELKENNPIMYWFZ-UHFFFAOYSA-M
MW190.20 g/mol
LogP-1.62
Rot. Bonds1

About sodium 4-methoxycarbonylbenzenethiolate

sodium 4-methoxycarbonylbenzenethiolate (PubChem CID 102377874) has the molecular formula C8H7NaO2S and a molecular weight of 190.20 g/mol. Its IUPAC name is sodium 4-methoxycarbonylbenzenethiolate.

Molecular Properties

Compound Namesodium 4-methoxycarbonylbenzenethiolate
PubChem CID102377874
Molecular FormulaC8H7NaO2S
Molecular Weight190.20 g/mol
Exact Mass190.01
IUPAC Namesodium 4-methoxycarbonylbenzenethiolate
SMILESCOC(=O)c1ccc([S-])cc1.[Na+]
InChIInChI=1S/C8H8O2S.Na/c1-10-8(9)6-2-4-7(11)5-3-6;/h2-5,11H,1H3;/q;+1/p-1
InChIKeyWELKENNPIMYWFZ-UHFFFAOYSA-M
XLogP-1.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 5-1.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-methylbenzoate
CID 91113291
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 7455
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
CID 67391169
CID 67391169
CID 131861804
CID 131861804
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
methyl 4-(azanylidyne(114C)methyl)benzoate
CID 10012217
methyl 4-hydroxybenzoate;oxalyl dichloride
CID 174433291
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455

Frequently Asked Questions

What is the IUPAC name of sodium 4-methoxycarbonylbenzenethiolate?
The IUPAC name of sodium 4-methoxycarbonylbenzenethiolate (CID 102377874) is sodium 4-methoxycarbonylbenzenethiolate.
What is the SMILES notation for sodium 4-methoxycarbonylbenzenethiolate?
The canonical SMILES for sodium 4-methoxycarbonylbenzenethiolate is COC(=O)c1ccc([S-])cc1.[Na+].
What is the InChIKey of sodium 4-methoxycarbonylbenzenethiolate?
The InChIKey is WELKENNPIMYWFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O2S.Na/c1-10-8(9)6-2-4-7(11)5-3-6;/h2-5,11H,1H3;/q;+1/p-1.
What are the key properties of sodium 4-methoxycarbonylbenzenethiolate?
sodium 4-methoxycarbonylbenzenethiolate has a molecular weight of 190.20 g/mol, XLogP of -1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-methoxycarbonylbenzenethiolate is sourced from PubChem (CID 102377874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).