sodium 4-methoxycarbonylthiophene-2-sulfinate

C6H5NaO4S2 — CID 165449235

IUPACsodium 4-methoxycarbonylthiophene-2-sulfinate
SMILESCOC(=O)c1csc(S(=O)[O-])c1.[Na+]
InChIInChI=1S/C6H6O4S2.Na/c1-10-6(7)4-2-5(11-3-4)12(8)9;/h2-3H,1H3,(H,8,9);/q;+1/p-1
InChIKeyUYOPCAWIHAJBHP-UHFFFAOYSA-M
MW228.23 g/mol
LogP-2.22
Rot. Bonds2

About sodium 4-methoxycarbonylthiophene-2-sulfinate

sodium 4-methoxycarbonylthiophene-2-sulfinate (PubChem CID 165449235) has the molecular formula C6H5NaO4S2 and a molecular weight of 228.23 g/mol. Its IUPAC name is sodium 4-methoxycarbonylthiophene-2-sulfinate.

Molecular Properties

Compound Namesodium 4-methoxycarbonylthiophene-2-sulfinate
PubChem CID165449235
Molecular FormulaC6H5NaO4S2
Molecular Weight228.23 g/mol
Exact Mass227.95
IUPAC Namesodium 4-methoxycarbonylthiophene-2-sulfinate
SMILESCOC(=O)c1csc(S(=O)[O-])c1.[Na+]
InChIInChI=1S/C6H6O4S2.Na/c1-10-6(7)4-2-5(11-3-4)12(8)9;/h2-3H,1H3,(H,8,9);/q;+1/p-1
InChIKeyUYOPCAWIHAJBHP-UHFFFAOYSA-M
XLogP-2.22
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 5-2.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(iodomethyl)thiophene-3-carboxylate
CID 163369984
methyl 5-chlorosulfonylthiophene-3-carboxylate
CID 43414198
sodium 2-methoxycarbonylthiophene-3-sulfinate
CID 130862414
methyl 5-(aminooxymethyl)thiophene-3-carboxylate
CID 59478195
1-methoxycarbonyl-4-[methyl(sulfinato)amino]benzene
CID 174542408
3-cyano-5-methoxycarbonylbenzenesulfinate
CID 118966023
methyl 5-(3-aminoprop-1-enyl)thiophene-3-carboxylate
CID 169464730
methyl 5-piperazin-1-ylthiophene-3-carboxylate
CID 131313272
methyl 5-[(4-methoxyphenyl)methyl]thiophene-3-carboxylate
CID 71761765
methyl 5-[(3-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate
CID 71969722
(3-methoxycarbonylbenzoyl)oxymethanesulfinate
CID 174281999
sodium 4-iodo-3-methoxycarbonylbenzenesulfinate
CID 165454516

Frequently Asked Questions

What is the IUPAC name of sodium 4-methoxycarbonylthiophene-2-sulfinate?
The IUPAC name of sodium 4-methoxycarbonylthiophene-2-sulfinate (CID 165449235) is sodium 4-methoxycarbonylthiophene-2-sulfinate.
What is the SMILES notation for sodium 4-methoxycarbonylthiophene-2-sulfinate?
The canonical SMILES for sodium 4-methoxycarbonylthiophene-2-sulfinate is COC(=O)c1csc(S(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 4-methoxycarbonylthiophene-2-sulfinate?
The InChIKey is UYOPCAWIHAJBHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O4S2.Na/c1-10-6(7)4-2-5(11-3-4)12(8)9;/h2-3H,1H3,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 4-methoxycarbonylthiophene-2-sulfinate?
sodium 4-methoxycarbonylthiophene-2-sulfinate has a molecular weight of 228.23 g/mol, XLogP of -2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-methoxycarbonylthiophene-2-sulfinate is sourced from PubChem (CID 165449235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).