3-cyano-5-methoxycarbonylbenzenesulfinate

C9H6NO4S- — CID 118966023

IUPAC3-cyano-5-methoxycarbonylbenzenesulfinate
SMILESCOC(=O)c1cc(C#N)cc(S(=O)[O-])c1
InChIInChI=1S/C9H7NO4S/c1-14-9(11)7-2-6(5-10)3-8(4-7)15(12)13/h2-4H,1H3,(H,12,13)/p-1
InChIKeyNMENTYRAYRCWPR-UHFFFAOYSA-M
MW224.22 g/mol
LogP0.58
Rot. Bonds2

About 3-cyano-5-methoxycarbonylbenzenesulfinate

3-cyano-5-methoxycarbonylbenzenesulfinate (PubChem CID 118966023) has the molecular formula C9H6NO4S- and a molecular weight of 224.22 g/mol. Its IUPAC name is 3-cyano-5-methoxycarbonylbenzenesulfinate.

Molecular Properties

Compound Name3-cyano-5-methoxycarbonylbenzenesulfinate
PubChem CID118966023
Molecular FormulaC9H6NO4S-
Molecular Weight224.22 g/mol
Exact Mass224.00
IUPAC Name3-cyano-5-methoxycarbonylbenzenesulfinate
SMILESCOC(=O)c1cc(C#N)cc(S(=O)[O-])c1
InChIInChI=1S/C9H7NO4S/c1-14-9(11)7-2-6(5-10)3-8(4-7)15(12)13/h2-4H,1H3,(H,12,13)/p-1
InChIKeyNMENTYRAYRCWPR-UHFFFAOYSA-M
XLogP0.58
TPSA90.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-cyano-5-methoxycarbonylbenzenesulfinate 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

methyl 3-(2-chloropropanoyl)-5-cyanobenzoate
CID 134648765
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
methyl 3-cyano-5-piperazin-1-ylbenzoate
CID 165357008
benzene-1,3,5-trisulfinate
CID 22598892
methyl 3-bromo-4-cyano-5-methoxybenzoate
CID 131390376
methyl 2-chloro-5-cyanobenzoate
CID 16659388
methyl 4-amino-6-cyanonaphthalene-2-carboxylate
CID 18680096
methyl 3-(3-cyanophenoxy)benzoate
CID 139818102
methyl 3,5-diacetyloxybenzoate
CID 7474700
methyl 2,3-dibromo-5-cyanobenzoate
CID 130775471
methyl 3-amino-5-cyano-4-methylbenzoate
CID 162342400
sodium 4-methoxycarbonylthiophene-2-sulfinate
CID 165449235

Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-methoxycarbonylbenzenesulfinate?
The IUPAC name of 3-cyano-5-methoxycarbonylbenzenesulfinate (CID 118966023) is 3-cyano-5-methoxycarbonylbenzenesulfinate.
What is the SMILES notation for 3-cyano-5-methoxycarbonylbenzenesulfinate?
The canonical SMILES for 3-cyano-5-methoxycarbonylbenzenesulfinate is COC(=O)c1cc(C#N)cc(S(=O)[O-])c1.
What is the InChIKey of 3-cyano-5-methoxycarbonylbenzenesulfinate?
The InChIKey is NMENTYRAYRCWPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7NO4S/c1-14-9(11)7-2-6(5-10)3-8(4-7)15(12)13/h2-4H,1H3,(H,12,13)/p-1.
What are the key properties of 3-cyano-5-methoxycarbonylbenzenesulfinate?
3-cyano-5-methoxycarbonylbenzenesulfinate has a molecular weight of 224.22 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-methoxycarbonylbenzenesulfinate is sourced from PubChem (CID 118966023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).