sodium 4-iodo-3-methoxycarbonylbenzenesulfinate

C8H6INaO4S — CID 165454516

IUPACsodium 4-iodo-3-methoxycarbonylbenzenesulfinate
SMILESCOC(=O)c1cc(S(=O)[O-])ccc1I.[Na+]
InChIInChI=1S/C8H7IO4S.Na/c1-13-8(10)6-4-5(14(11)12)2-3-7(6)9;/h2-4H,1H3,(H,11,12);/q;+1/p-1
InChIKeyNRRMPTSJJDUDQH-UHFFFAOYSA-M
MW348.09 g/mol
LogP-1.68
Rot. Bonds2

About sodium 4-iodo-3-methoxycarbonylbenzenesulfinate

sodium 4-iodo-3-methoxycarbonylbenzenesulfinate (PubChem CID 165454516) has the molecular formula C8H6INaO4S and a molecular weight of 348.09 g/mol. Its IUPAC name is sodium 4-iodo-3-methoxycarbonylbenzenesulfinate.

Molecular Properties

Compound Namesodium 4-iodo-3-methoxycarbonylbenzenesulfinate
PubChem CID165454516
Molecular FormulaC8H6INaO4S
Molecular Weight348.09 g/mol
Exact Mass347.89
IUPAC Namesodium 4-iodo-3-methoxycarbonylbenzenesulfinate
SMILESCOC(=O)c1cc(S(=O)[O-])ccc1I.[Na+]
InChIInChI=1S/C8H7IO4S.Na/c1-13-8(10)6-4-5(14(11)12)2-3-7(6)9;/h2-4H,1H3,(H,11,12);/q;+1/p-1
InChIKeyNRRMPTSJJDUDQH-UHFFFAOYSA-M
XLogP-1.68
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.09
LogP ≤ 5-1.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 4-iodo-3-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

sodium 6-methoxycarbonylpyridine-3-sulfinate
CID 139269820
dimethyl 2-amino-5-iodobenzene-1,4-dicarboxylate
CID 156788042
4-methoxy-3-methoxycarbonylbenzenesulfinic acid
CID 165455471
methyl 2-methoxy-5-methylsulfinylbenzoate
CID 18464431
tetramethyl pyridine-2,3,5,6-tetracarboxylate
CID 767414
methyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
CID 91877184
3-carboxy-4-chlorobenzenesulfinate
CID 59706466
ethane;methyl 3-iodonaphthalene-2-carboxylate
CID 91057809
methyl 2,3-dichloro-4-iodobenzoate
CID 134104394
3-cyano-5-methoxycarbonylbenzenesulfinate
CID 118966023
methyl 2-iodo-4-methylsulfonylbenzoate
CID 66877977
methyl 3-fluoro-2-hydroxy-4-iodobenzoate
CID 99769876

Frequently Asked Questions

What is the IUPAC name of sodium 4-iodo-3-methoxycarbonylbenzenesulfinate?
The IUPAC name of sodium 4-iodo-3-methoxycarbonylbenzenesulfinate (CID 165454516) is sodium 4-iodo-3-methoxycarbonylbenzenesulfinate.
What is the SMILES notation for sodium 4-iodo-3-methoxycarbonylbenzenesulfinate?
The canonical SMILES for sodium 4-iodo-3-methoxycarbonylbenzenesulfinate is COC(=O)c1cc(S(=O)[O-])ccc1I.[Na+].
What is the InChIKey of sodium 4-iodo-3-methoxycarbonylbenzenesulfinate?
The InChIKey is NRRMPTSJJDUDQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7IO4S.Na/c1-13-8(10)6-4-5(14(11)12)2-3-7(6)9;/h2-4H,1H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 4-iodo-3-methoxycarbonylbenzenesulfinate?
sodium 4-iodo-3-methoxycarbonylbenzenesulfinate has a molecular weight of 348.09 g/mol, XLogP of -1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-iodo-3-methoxycarbonylbenzenesulfinate is sourced from PubChem (CID 165454516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).