(7-fluoro-8-hydroxynaphthalen-2-yl) 4-methylsulfanylbenzoate

C18H13FO3S — CID 169489337

IUPAC(7-fluoro-8-hydroxynaphthalen-2-yl) 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)Oc2ccc3ccc(F)c(O)c3c2)cc1
InChIInChI=1S/C18H13FO3S/c1-23-14-7-3-12(4-8-14)18(21)22-13-6-2-11-5-9-16(19)17(20)15(11)10-13/h2-10,20H,1H3
InChIKeyFAOCAWQNTARIOS-UHFFFAOYSA-N
MW328.36 g/mol
LogP4.63
Rot. Bonds3

About (7-fluoro-8-hydroxynaphthalen-2-yl) 4-methylsulfanylbenzoate

(7-fluoro-8-hydroxynaphthalen-2-yl) 4-methylsulfanylbenzoate (PubChem CID 169489337) has the molecular formula C18H13FO3S and a molecular weight of 328.36 g/mol. Its IUPAC name is (7-fluoro-8-hydroxynaphthalen-2-yl) 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name(7-fluoro-8-hydroxynaphthalen-2-yl) 4-methylsulfanylbenzoate
PubChem CID169489337
Molecular FormulaC18H13FO3S
Molecular Weight328.36 g/mol
Exact Mass328.06
IUPAC Name(7-fluoro-8-hydroxynaphthalen-2-yl) 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)Oc2ccc3ccc(F)c(O)c3c2)cc1
InChIInChI=1S/C18H13FO3S/c1-23-14-7-3-12(4-8-14)18(21)22-13-6-2-11-5-9-16(19)17(20)15(11)10-13/h2-10,20H,1H3
InChIKeyFAOCAWQNTARIOS-UHFFFAOYSA-N
XLogP4.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7-fluoro-8-hydroxynaphthalen-2-yl) 4-methylsulfanylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate
CID 132510900
(3,4-difluorophenyl) 4-methoxybenzoate
CID 159231931
(4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate
CID 3061392
[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890
[6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate
CID 25157655
[3-(methylcarbamoyl)phenyl] 4-methylsulfanylbenzoate
CID 78864401
(6-hydroxynaphthalen-2-yl) 4-hydroxybenzoate
CID 70557557
[8-(4-methylpiperazin-1-yl)naphthalen-2-yl] 4-chlorobenzoate
CID 18967509
(5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate
CID 139854304
(4-ethyl-3-fluorophenyl) 4-ethylbenzoate
CID 22089451
[4-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylphenyl] 4-fluorobenzoate
CID 2060863
naphthalen-2-yl 4-(4-chlorobenzoyl)oxybenzoate
CID 58741740

Frequently Asked Questions

What is the IUPAC name of (7-fluoro-8-hydroxynaphthalen-2-yl) 4-methylsulfanylbenzoate?
The IUPAC name of (7-fluoro-8-hydroxynaphthalen-2-yl) 4-methylsulfanylbenzoate (CID 169489337) is (7-fluoro-8-hydroxynaphthalen-2-yl) 4-methylsulfanylbenzoate.
What is the SMILES notation for (7-fluoro-8-hydroxynaphthalen-2-yl) 4-methylsulfanylbenzoate?
The canonical SMILES for (7-fluoro-8-hydroxynaphthalen-2-yl) 4-methylsulfanylbenzoate is CSc1ccc(C(=O)Oc2ccc3ccc(F)c(O)c3c2)cc1.
What is the InChIKey of (7-fluoro-8-hydroxynaphthalen-2-yl) 4-methylsulfanylbenzoate?
The InChIKey is FAOCAWQNTARIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FO3S/c1-23-14-7-3-12(4-8-14)18(21)22-13-6-2-11-5-9-16(19)17(20)15(11)10-13/h2-10,20H,1H3.
What are the key properties of (7-fluoro-8-hydroxynaphthalen-2-yl) 4-methylsulfanylbenzoate?
(7-fluoro-8-hydroxynaphthalen-2-yl) 4-methylsulfanylbenzoate has a molecular weight of 328.36 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-8-hydroxynaphthalen-2-yl) 4-methylsulfanylbenzoate is sourced from PubChem (CID 169489337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).