methyl 3-(5-hydroxysulfonothioyl-2-methylphenyl)propanoate

C11H14O4S2 — CID 19778805

IUPACmethyl 3-(5-hydroxysulfonothioyl-2-methylphenyl)propanoate
SMILESCOC(=O)CCc1cc(S(=O)(O)=S)ccc1C
InChIInChI=1S/C11H14O4S2/c1-8-3-5-10(17(13,14)16)7-9(8)4-6-11(12)15-2/h3,5,7H,4,6H2,1-2H3,(H,13,14,16)
InChIKeyAXYNOSDXEBMMTL-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.68
Rot. Bonds4

About methyl 3-(5-hydroxysulfonothioyl-2-methylphenyl)propanoate

methyl 3-(5-hydroxysulfonothioyl-2-methylphenyl)propanoate (PubChem CID 19778805) has the molecular formula C11H14O4S2 and a molecular weight of 274.36 g/mol. Its IUPAC name is methyl 3-(5-hydroxysulfonothioyl-2-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-hydroxysulfonothioyl-2-methylphenyl)propanoate
PubChem CID19778805
Molecular FormulaC11H14O4S2
Molecular Weight274.36 g/mol
Exact Mass274.03
IUPAC Namemethyl 3-(5-hydroxysulfonothioyl-2-methylphenyl)propanoate
SMILESCOC(=O)CCc1cc(S(=O)(O)=S)ccc1C
InChIInChI=1S/C11H14O4S2/c1-8-3-5-10(17(13,14)16)7-9(8)4-6-11(12)15-2/h3,5,7H,4,6H2,1-2H3,(H,13,14,16)
InChIKeyAXYNOSDXEBMMTL-UHFFFAOYSA-N
XLogP1.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-hydroxysulfonothioyl-2-methylphenyl)propanoate?
The IUPAC name of methyl 3-(5-hydroxysulfonothioyl-2-methylphenyl)propanoate (CID 19778805) is methyl 3-(5-hydroxysulfonothioyl-2-methylphenyl)propanoate.
What is the SMILES notation for methyl 3-(5-hydroxysulfonothioyl-2-methylphenyl)propanoate?
The canonical SMILES for methyl 3-(5-hydroxysulfonothioyl-2-methylphenyl)propanoate is COC(=O)CCc1cc(S(=O)(O)=S)ccc1C.
What is the InChIKey of methyl 3-(5-hydroxysulfonothioyl-2-methylphenyl)propanoate?
The InChIKey is AXYNOSDXEBMMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S2/c1-8-3-5-10(17(13,14)16)7-9(8)4-6-11(12)15-2/h3,5,7H,4,6H2,1-2H3,(H,13,14,16).
What are the key properties of methyl 3-(5-hydroxysulfonothioyl-2-methylphenyl)propanoate?
methyl 3-(5-hydroxysulfonothioyl-2-methylphenyl)propanoate has a molecular weight of 274.36 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-hydroxysulfonothioyl-2-methylphenyl)propanoate is sourced from PubChem (CID 19778805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).