[4-acetyloxy-8-(benzenesulfinyl)-3-methoxynaphthalen-1-yl] acetate

C21H18O6S — CID 19908960

IUPAC[4-acetyloxy-8-(benzenesulfinyl)-3-methoxynaphthalen-1-yl] acetate
SMILESCOc1cc(OC(C)=O)c2c(S(=O)c3ccccc3)cccc2c1OC(C)=O
InChIInChI=1S/C21H18O6S/c1-13(22)26-17-12-18(25-3)21(27-14(2)23)16-10-7-11-19(20(16)17)28(24)15-8-5-4-6-9-15/h4-12H,1-3H3
InChIKeyPCLKOPXLMPCPHA-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.87
Rot. Bonds5

About [4-acetyloxy-8-(benzenesulfinyl)-3-methoxynaphthalen-1-yl] acetate

[4-acetyloxy-8-(benzenesulfinyl)-3-methoxynaphthalen-1-yl] acetate (PubChem CID 19908960) has the molecular formula C21H18O6S and a molecular weight of 398.44 g/mol. Its IUPAC name is [4-acetyloxy-8-(benzenesulfinyl)-3-methoxynaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-8-(benzenesulfinyl)-3-methoxynaphthalen-1-yl] acetate
PubChem CID19908960
Molecular FormulaC21H18O6S
Molecular Weight398.44 g/mol
Exact Mass398.08
IUPAC Name[4-acetyloxy-8-(benzenesulfinyl)-3-methoxynaphthalen-1-yl] acetate
SMILESCOc1cc(OC(C)=O)c2c(S(=O)c3ccccc3)cccc2c1OC(C)=O
InChIInChI=1S/C21H18O6S/c1-13(22)26-17-12-18(25-3)21(27-14(2)23)16-10-7-11-19(20(16)17)28(24)15-8-5-4-6-9-15/h4-12H,1-3H3
InChIKeyPCLKOPXLMPCPHA-UHFFFAOYSA-N
XLogP3.87
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate
CID 19873029
(4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate
CID 19872716
[5-(3-chlorophenyl)sulfinyl-4-hydroxy-2,3-dimethoxynaphthalen-1-yl] acetate
CID 23038427
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
[4-acetyloxy-3-methoxy-7-(1-phenylethoxy)naphthalen-1-yl] acetate
CID 67913070
triphenylen-1-yl acetate
CID 87276472
(3-acetyl-4-hydroxy-8-methoxynaphthalen-1-yl) acetate
CID 162747341
(1-acetyloxy-2-methoxy-10-methylacridin-10-ium-4-yl) acetate
CID 3059819
(3,5-diacetyloxy-6,7-dimethoxyphenanthren-2-yl) acetate
CID 163087748
[4-(4-methoxy-3-methylphenyl)sulfinyl-2-methylphenyl] acetate
CID 89408252
(4-acetyloxy-7-ethyl-3-methoxynaphthalen-1-yl) acetate
CID 19872956
(2,4,6-trimethoxyphenyl) acetate
CID 68597137

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-8-(benzenesulfinyl)-3-methoxynaphthalen-1-yl] acetate?
The IUPAC name of [4-acetyloxy-8-(benzenesulfinyl)-3-methoxynaphthalen-1-yl] acetate (CID 19908960) is [4-acetyloxy-8-(benzenesulfinyl)-3-methoxynaphthalen-1-yl] acetate.
What is the SMILES notation for [4-acetyloxy-8-(benzenesulfinyl)-3-methoxynaphthalen-1-yl] acetate?
The canonical SMILES for [4-acetyloxy-8-(benzenesulfinyl)-3-methoxynaphthalen-1-yl] acetate is COc1cc(OC(C)=O)c2c(S(=O)c3ccccc3)cccc2c1OC(C)=O.
What is the InChIKey of [4-acetyloxy-8-(benzenesulfinyl)-3-methoxynaphthalen-1-yl] acetate?
The InChIKey is PCLKOPXLMPCPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O6S/c1-13(22)26-17-12-18(25-3)21(27-14(2)23)16-10-7-11-19(20(16)17)28(24)15-8-5-4-6-9-15/h4-12H,1-3H3.
What are the key properties of [4-acetyloxy-8-(benzenesulfinyl)-3-methoxynaphthalen-1-yl] acetate?
[4-acetyloxy-8-(benzenesulfinyl)-3-methoxynaphthalen-1-yl] acetate has a molecular weight of 398.44 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-8-(benzenesulfinyl)-3-methoxynaphthalen-1-yl] acetate is sourced from PubChem (CID 19908960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).