2-[2-(acetyloxymethyl)phenyl]sulfanyl-5-methoxybenzoic acid

C17H16O5S — CID 2729083

IUPAC2-[2-(acetyloxymethyl)phenyl]sulfanyl-5-methoxybenzoic acid
SMILESCOc1ccc(Sc2ccccc2COC(C)=O)c(C(=O)O)c1
InChIInChI=1S/C17H16O5S/c1-11(18)22-10-12-5-3-4-6-15(12)23-16-8-7-13(21-2)9-14(16)17(19)20/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyUMQSRIXJBDFJKX-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.61
Rot. Bonds6

About 2-[2-(acetyloxymethyl)phenyl]sulfanyl-5-methoxybenzoic acid

2-[2-(acetyloxymethyl)phenyl]sulfanyl-5-methoxybenzoic acid (PubChem CID 2729083) has the molecular formula C17H16O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-[2-(acetyloxymethyl)phenyl]sulfanyl-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[2-(acetyloxymethyl)phenyl]sulfanyl-5-methoxybenzoic acid
PubChem CID2729083
Molecular FormulaC17H16O5S
Molecular Weight332.38 g/mol
Exact Mass332.07
IUPAC Name2-[2-(acetyloxymethyl)phenyl]sulfanyl-5-methoxybenzoic acid
SMILESCOc1ccc(Sc2ccccc2COC(C)=O)c(C(=O)O)c1
InChIInChI=1S/C17H16O5S/c1-11(18)22-10-12-5-3-4-6-15(12)23-16-8-7-13(21-2)9-14(16)17(19)20/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyUMQSRIXJBDFJKX-UHFFFAOYSA-N
XLogP3.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(acetyloxymethyl)phenyl]sulfanyl-5-methoxybenzoic acid?
The IUPAC name of 2-[2-(acetyloxymethyl)phenyl]sulfanyl-5-methoxybenzoic acid (CID 2729083) is 2-[2-(acetyloxymethyl)phenyl]sulfanyl-5-methoxybenzoic acid.
What is the SMILES notation for 2-[2-(acetyloxymethyl)phenyl]sulfanyl-5-methoxybenzoic acid?
The canonical SMILES for 2-[2-(acetyloxymethyl)phenyl]sulfanyl-5-methoxybenzoic acid is COc1ccc(Sc2ccccc2COC(C)=O)c(C(=O)O)c1.
What is the InChIKey of 2-[2-(acetyloxymethyl)phenyl]sulfanyl-5-methoxybenzoic acid?
The InChIKey is UMQSRIXJBDFJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5S/c1-11(18)22-10-12-5-3-4-6-15(12)23-16-8-7-13(21-2)9-14(16)17(19)20/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-(acetyloxymethyl)phenyl]sulfanyl-5-methoxybenzoic acid?
2-[2-(acetyloxymethyl)phenyl]sulfanyl-5-methoxybenzoic acid has a molecular weight of 332.38 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(acetyloxymethyl)phenyl]sulfanyl-5-methoxybenzoic acid is sourced from PubChem (CID 2729083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).