[5-(3-chlorophenyl)sulfinyl-4-hydroxy-2,3-dimethoxynaphthalen-1-yl] acetate

C20H17ClO6S — CID 23038427

IUPAC[5-(3-chlorophenyl)sulfinyl-4-hydroxy-2,3-dimethoxynaphthalen-1-yl] acetate
SMILESCOc1c(OC)c(O)c2c(S(=O)c3cccc(Cl)c3)cccc2c1OC(C)=O
InChIInChI=1S/C20H17ClO6S/c1-11(22)27-18-14-8-5-9-15(28(24)13-7-4-6-12(21)10-13)16(14)17(23)19(25-2)20(18)26-3/h4-10,23H,1-3H3
InChIKeyGMCNSHBLMIOLNP-UHFFFAOYSA-N
MW420.87 g/mol
LogP4.31
Rot. Bonds5

About [5-(3-chlorophenyl)sulfinyl-4-hydroxy-2,3-dimethoxynaphthalen-1-yl] acetate

[5-(3-chlorophenyl)sulfinyl-4-hydroxy-2,3-dimethoxynaphthalen-1-yl] acetate (PubChem CID 23038427) has the molecular formula C20H17ClO6S and a molecular weight of 420.87 g/mol. Its IUPAC name is [5-(3-chlorophenyl)sulfinyl-4-hydroxy-2,3-dimethoxynaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[5-(3-chlorophenyl)sulfinyl-4-hydroxy-2,3-dimethoxynaphthalen-1-yl] acetate
PubChem CID23038427
Molecular FormulaC20H17ClO6S
Molecular Weight420.87 g/mol
Exact Mass420.04
IUPAC Name[5-(3-chlorophenyl)sulfinyl-4-hydroxy-2,3-dimethoxynaphthalen-1-yl] acetate
SMILESCOc1c(OC)c(O)c2c(S(=O)c3cccc(Cl)c3)cccc2c1OC(C)=O
InChIInChI=1S/C20H17ClO6S/c1-11(22)27-18-14-8-5-9-15(28(24)13-7-4-6-12(21)10-13)16(14)17(23)19(25-2)20(18)26-3/h4-10,23H,1-3H3
InChIKeyGMCNSHBLMIOLNP-UHFFFAOYSA-N
XLogP4.31
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-acetyloxy-8-(benzenesulfinyl)-3-methoxynaphthalen-1-yl] acetate
CID 19908960
bicyclo[2.2.0]hexa-1,3,5-triene;(7-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate
CID 23038234
[5-(1H-imidazol-2-ylsulfinyl)-2,3-dimethoxy-4-pentoxynaphthalen-1-yl] acetate
CID 23038316
methyl 3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoate
CID 79620486
1-chloro-3-[(R)-phenylsulfinyl]benzene
CID 93022884
4-(3-chlorophenyl)sulfinyl-1H-indole
CID 142454062
(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) benzoate
CID 23038466
(4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate
CID 19873029
(3-acetyl-4-hydroxy-8-methoxynaphthalen-1-yl) acetate
CID 162747341
(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) 2-methylpropanoate
CID 54510847
(7-cyano-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate
CID 23038504
(2,6-dihydroxyphenyl) acetate
CID 19910305

Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)sulfinyl-4-hydroxy-2,3-dimethoxynaphthalen-1-yl] acetate?
The IUPAC name of [5-(3-chlorophenyl)sulfinyl-4-hydroxy-2,3-dimethoxynaphthalen-1-yl] acetate (CID 23038427) is [5-(3-chlorophenyl)sulfinyl-4-hydroxy-2,3-dimethoxynaphthalen-1-yl] acetate.
What is the SMILES notation for [5-(3-chlorophenyl)sulfinyl-4-hydroxy-2,3-dimethoxynaphthalen-1-yl] acetate?
The canonical SMILES for [5-(3-chlorophenyl)sulfinyl-4-hydroxy-2,3-dimethoxynaphthalen-1-yl] acetate is COc1c(OC)c(O)c2c(S(=O)c3cccc(Cl)c3)cccc2c1OC(C)=O.
What is the InChIKey of [5-(3-chlorophenyl)sulfinyl-4-hydroxy-2,3-dimethoxynaphthalen-1-yl] acetate?
The InChIKey is GMCNSHBLMIOLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO6S/c1-11(22)27-18-14-8-5-9-15(28(24)13-7-4-6-12(21)10-13)16(14)17(23)19(25-2)20(18)26-3/h4-10,23H,1-3H3.
What are the key properties of [5-(3-chlorophenyl)sulfinyl-4-hydroxy-2,3-dimethoxynaphthalen-1-yl] acetate?
[5-(3-chlorophenyl)sulfinyl-4-hydroxy-2,3-dimethoxynaphthalen-1-yl] acetate has a molecular weight of 420.87 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)sulfinyl-4-hydroxy-2,3-dimethoxynaphthalen-1-yl] acetate is sourced from PubChem (CID 23038427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).