5-ethoxy-2-hydroxybenzoic acid;2-methoxy-7λ4-thiabicyclo[2.2.1]hepta-1,3,5-triene 7-oxide

C16H16O6S — CID 19906009

IUPAC5-ethoxy-2-hydroxybenzoic acid;2-methoxy-7λ4-thiabicyclo[2.2.1]hepta-1,3,5-triene 7-oxide
SMILESCCOc1ccc(O)c(C(=O)O)c1.COC1=C2C=CC(=C1)S2=O
InChIInChI=1S/C9H10O4.C7H6O2S/c1-2-13-6-3-4-8(10)7(5-6)9(11)12;1-9-6-4-5-2-3-7(6)10(5)8/h3-5,10H,2H2,1H3,(H,11,12);2-4H,1H3
InChIKeyGQUYFJKDTBFKSM-UHFFFAOYSA-N
MW336.37 g/mol
LogP2.55
Rot. Bonds4

About 5-ethoxy-2-hydroxybenzoic acid;2-methoxy-7λ4-thiabicyclo[2.2.1]hepta-1,3,5-triene 7-oxide

5-ethoxy-2-hydroxybenzoic acid;2-methoxy-7λ4-thiabicyclo[2.2.1]hepta-1,3,5-triene 7-oxide (PubChem CID 19906009) has the molecular formula C16H16O6S and a molecular weight of 336.37 g/mol. Its IUPAC name is 5-ethoxy-2-hydroxybenzoic acid;2-methoxy-7λ4-thiabicyclo[2.2.1]hepta-1,3,5-triene 7-oxide.

Molecular Properties

Compound Name5-ethoxy-2-hydroxybenzoic acid;2-methoxy-7λ4-thiabicyclo[2.2.1]hepta-1,3,5-triene 7-oxide
PubChem CID19906009
Molecular FormulaC16H16O6S
Molecular Weight336.37 g/mol
Exact Mass336.07
IUPAC Name5-ethoxy-2-hydroxybenzoic acid;2-methoxy-7λ4-thiabicyclo[2.2.1]hepta-1,3,5-triene 7-oxide
SMILESCCOc1ccc(O)c(C(=O)O)c1.COC1=C2C=CC(=C1)S2=O
InChIInChI=1S/C9H10O4.C7H6O2S/c1-2-13-6-3-4-8(10)7(5-6)9(11)12;1-9-6-4-5-2-3-7(6)10(5)8/h3-5,10H,2H2,1H3,(H,11,12);2-4H,1H3
InChIKeyGQUYFJKDTBFKSM-UHFFFAOYSA-N
XLogP2.55
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-hydroxybenzoic acid;2-methoxy-7λ4-thiabicyclo[2.2.1]hepta-1,3,5-triene 7-oxide?
The IUPAC name of 5-ethoxy-2-hydroxybenzoic acid;2-methoxy-7λ4-thiabicyclo[2.2.1]hepta-1,3,5-triene 7-oxide (CID 19906009) is 5-ethoxy-2-hydroxybenzoic acid;2-methoxy-7λ4-thiabicyclo[2.2.1]hepta-1,3,5-triene 7-oxide.
What is the SMILES notation for 5-ethoxy-2-hydroxybenzoic acid;2-methoxy-7λ4-thiabicyclo[2.2.1]hepta-1,3,5-triene 7-oxide?
The canonical SMILES for 5-ethoxy-2-hydroxybenzoic acid;2-methoxy-7λ4-thiabicyclo[2.2.1]hepta-1,3,5-triene 7-oxide is CCOc1ccc(O)c(C(=O)O)c1.COC1=C2C=CC(=C1)S2=O.
What is the InChIKey of 5-ethoxy-2-hydroxybenzoic acid;2-methoxy-7λ4-thiabicyclo[2.2.1]hepta-1,3,5-triene 7-oxide?
The InChIKey is GQUYFJKDTBFKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C7H6O2S/c1-2-13-6-3-4-8(10)7(5-6)9(11)12;1-9-6-4-5-2-3-7(6)10(5)8/h3-5,10H,2H2,1H3,(H,11,12);2-4H,1H3.
What are the key properties of 5-ethoxy-2-hydroxybenzoic acid;2-methoxy-7λ4-thiabicyclo[2.2.1]hepta-1,3,5-triene 7-oxide?
5-ethoxy-2-hydroxybenzoic acid;2-methoxy-7λ4-thiabicyclo[2.2.1]hepta-1,3,5-triene 7-oxide has a molecular weight of 336.37 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-hydroxybenzoic acid;2-methoxy-7λ4-thiabicyclo[2.2.1]hepta-1,3,5-triene 7-oxide is sourced from PubChem (CID 19906009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).