5-methoxycarbonyl-2-methylsulfanylbenzenesulfinic acid

C9H10O4S2 — CID 118965973

IUPAC5-methoxycarbonyl-2-methylsulfanylbenzenesulfinic acid
SMILESCOC(=O)c1ccc(SC)c(S(=O)O)c1
InChIInChI=1S/C9H10O4S2/c1-13-9(10)6-3-4-7(14-2)8(5-6)15(11)12/h3-5H,1-2H3,(H,11,12)
InChIKeySVVIODWZAFYELE-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.78
Rot. Bonds3

About 5-methoxycarbonyl-2-methylsulfanylbenzenesulfinic acid

5-methoxycarbonyl-2-methylsulfanylbenzenesulfinic acid (PubChem CID 118965973) has the molecular formula C9H10O4S2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 5-methoxycarbonyl-2-methylsulfanylbenzenesulfinic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-2-methylsulfanylbenzenesulfinic acid
PubChem CID118965973
Molecular FormulaC9H10O4S2
Molecular Weight246.31 g/mol
Exact Mass246.00
IUPAC Name5-methoxycarbonyl-2-methylsulfanylbenzenesulfinic acid
SMILESCOC(=O)c1ccc(SC)c(S(=O)O)c1
InChIInChI=1S/C9H10O4S2/c1-13-9(10)6-3-4-7(14-2)8(5-6)15(11)12/h3-5H,1-2H3,(H,11,12)
InChIKeySVVIODWZAFYELE-UHFFFAOYSA-N
XLogP1.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-2-methylsulfanylbenzenesulfinic acid?
The IUPAC name of 5-methoxycarbonyl-2-methylsulfanylbenzenesulfinic acid (CID 118965973) is 5-methoxycarbonyl-2-methylsulfanylbenzenesulfinic acid.
What is the SMILES notation for 5-methoxycarbonyl-2-methylsulfanylbenzenesulfinic acid?
The canonical SMILES for 5-methoxycarbonyl-2-methylsulfanylbenzenesulfinic acid is COC(=O)c1ccc(SC)c(S(=O)O)c1.
What is the InChIKey of 5-methoxycarbonyl-2-methylsulfanylbenzenesulfinic acid?
The InChIKey is SVVIODWZAFYELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S2/c1-13-9(10)6-3-4-7(14-2)8(5-6)15(11)12/h3-5H,1-2H3,(H,11,12).
What are the key properties of 5-methoxycarbonyl-2-methylsulfanylbenzenesulfinic acid?
5-methoxycarbonyl-2-methylsulfanylbenzenesulfinic acid has a molecular weight of 246.31 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-2-methylsulfanylbenzenesulfinic acid is sourced from PubChem (CID 118965973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).