sodium 6-methoxy-1-oxoisothiochromene-3-carboxylate

C11H7NaO4S — CID 23666644

IUPACsodium 6-methoxy-1-oxoisothiochromene-3-carboxylate
SMILESCOc1ccc2c(=O)sc(C(=O)[O-])cc2c1.[Na+]
InChIInChI=1S/C11H8O4S.Na/c1-15-7-2-3-8-6(4-7)5-9(10(12)13)16-11(8)14;/h2-5H,1H3,(H,12,13);/q;+1/p-1
InChIKeyHJYSNMHUYFFZSV-UHFFFAOYSA-M
MW258.23 g/mol
LogP-2.36
Rot. Bonds2

About sodium 6-methoxy-1-oxoisothiochromene-3-carboxylate

sodium 6-methoxy-1-oxoisothiochromene-3-carboxylate (PubChem CID 23666644) has the molecular formula C11H7NaO4S and a molecular weight of 258.23 g/mol. Its IUPAC name is sodium 6-methoxy-1-oxoisothiochromene-3-carboxylate.

Molecular Properties

Compound Namesodium 6-methoxy-1-oxoisothiochromene-3-carboxylate
PubChem CID23666644
Molecular FormulaC11H7NaO4S
Molecular Weight258.23 g/mol
Exact Mass258.00
IUPAC Namesodium 6-methoxy-1-oxoisothiochromene-3-carboxylate
SMILESCOc1ccc2c(=O)sc(C(=O)[O-])cc2c1.[Na+]
InChIInChI=1S/C11H8O4S.Na/c1-15-7-2-3-8-6(4-7)5-9(10(12)13)16-11(8)14;/h2-5H,1H3,(H,12,13);/q;+1/p-1
InChIKeyHJYSNMHUYFFZSV-UHFFFAOYSA-M
XLogP-2.36
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 5-2.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 6-methoxy-1-oxoisothiochromene-3-carboxylate?
The IUPAC name of sodium 6-methoxy-1-oxoisothiochromene-3-carboxylate (CID 23666644) is sodium 6-methoxy-1-oxoisothiochromene-3-carboxylate.
What is the SMILES notation for sodium 6-methoxy-1-oxoisothiochromene-3-carboxylate?
The canonical SMILES for sodium 6-methoxy-1-oxoisothiochromene-3-carboxylate is COc1ccc2c(=O)sc(C(=O)[O-])cc2c1.[Na+].
What is the InChIKey of sodium 6-methoxy-1-oxoisothiochromene-3-carboxylate?
The InChIKey is HJYSNMHUYFFZSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H8O4S.Na/c1-15-7-2-3-8-6(4-7)5-9(10(12)13)16-11(8)14;/h2-5H,1H3,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 6-methoxy-1-oxoisothiochromene-3-carboxylate?
sodium 6-methoxy-1-oxoisothiochromene-3-carboxylate has a molecular weight of 258.23 g/mol, XLogP of -2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-methoxy-1-oxoisothiochromene-3-carboxylate is sourced from PubChem (CID 23666644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).