8-[2-(acetyloxymethyl)phenyl]sulfanylnaphthalene-1-carboxylic acid

C20H16O4S — CID 67060706

IUPAC8-[2-(acetyloxymethyl)phenyl]sulfanylnaphthalene-1-carboxylic acid
SMILESCC(=O)OCc1ccccc1Sc1cccc2cccc(C(=O)O)c12
InChIInChI=1S/C20H16O4S/c1-13(21)24-12-15-6-2-3-10-17(15)25-18-11-5-8-14-7-4-9-16(19(14)18)20(22)23/h2-11H,12H2,1H3,(H,22,23)
InChIKeyBBMXMYSVAUFLCZ-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.75
Rot. Bonds5

About 8-[2-(acetyloxymethyl)phenyl]sulfanylnaphthalene-1-carboxylic acid

8-[2-(acetyloxymethyl)phenyl]sulfanylnaphthalene-1-carboxylic acid (PubChem CID 67060706) has the molecular formula C20H16O4S and a molecular weight of 352.41 g/mol. Its IUPAC name is 8-[2-(acetyloxymethyl)phenyl]sulfanylnaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-[2-(acetyloxymethyl)phenyl]sulfanylnaphthalene-1-carboxylic acid
PubChem CID67060706
Molecular FormulaC20H16O4S
Molecular Weight352.41 g/mol
Exact Mass352.08
IUPAC Name8-[2-(acetyloxymethyl)phenyl]sulfanylnaphthalene-1-carboxylic acid
SMILESCC(=O)OCc1ccccc1Sc1cccc2cccc(C(=O)O)c12
InChIInChI=1S/C20H16O4S/c1-13(21)24-12-15-6-2-3-10-17(15)25-18-11-5-8-14-7-4-9-16(19(14)18)20(22)23/h2-11H,12H2,1H3,(H,22,23)
InChIKeyBBMXMYSVAUFLCZ-UHFFFAOYSA-N
XLogP4.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[8-(acetyloxymethyl)naphthalen-1-yl]methyl acetate
CID 102370759
[2-[2-(benzylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate
CID 2801931
[2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate
CID 102221605
8-[2-(methylsulfamoyl)phenyl]sulfanylnaphthalene-1-carboxylic acid
CID 2817411
(2-sulfanylphenyl)methyl acetate
CID 118370744
benzene;naphthalene-1,8-dicarboxylic acid
CID 174823001
(3-benzoyl-2-hydroxyphenyl)methyl acetate
CID 141325026
naphthalene-1,8-dicarboxylic acid;silver
CID 91865760
2-[2-(2-hydroxyethyl)phenyl]sulfanylbenzoic acid
CID 170908709
(1-phenylacenaphthylen-3-yl)methyl acetate
CID 22172396
sodium;hydride;naphthalene-1,8-dicarboxylic acid
CID 175149963
ethane;(2-methylphenyl)methyl acetate
CID 143177732

Frequently Asked Questions

What is the IUPAC name of 8-[2-(acetyloxymethyl)phenyl]sulfanylnaphthalene-1-carboxylic acid?
The IUPAC name of 8-[2-(acetyloxymethyl)phenyl]sulfanylnaphthalene-1-carboxylic acid (CID 67060706) is 8-[2-(acetyloxymethyl)phenyl]sulfanylnaphthalene-1-carboxylic acid.
What is the SMILES notation for 8-[2-(acetyloxymethyl)phenyl]sulfanylnaphthalene-1-carboxylic acid?
The canonical SMILES for 8-[2-(acetyloxymethyl)phenyl]sulfanylnaphthalene-1-carboxylic acid is CC(=O)OCc1ccccc1Sc1cccc2cccc(C(=O)O)c12.
What is the InChIKey of 8-[2-(acetyloxymethyl)phenyl]sulfanylnaphthalene-1-carboxylic acid?
The InChIKey is BBMXMYSVAUFLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O4S/c1-13(21)24-12-15-6-2-3-10-17(15)25-18-11-5-8-14-7-4-9-16(19(14)18)20(22)23/h2-11H,12H2,1H3,(H,22,23).
What are the key properties of 8-[2-(acetyloxymethyl)phenyl]sulfanylnaphthalene-1-carboxylic acid?
8-[2-(acetyloxymethyl)phenyl]sulfanylnaphthalene-1-carboxylic acid has a molecular weight of 352.41 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(acetyloxymethyl)phenyl]sulfanylnaphthalene-1-carboxylic acid is sourced from PubChem (CID 67060706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).