methyl 4-(4-chlorophenyl)sulfanylnaphthalene-1-carboxylate

C18H13ClO2S — CID 175280034

IUPACmethyl 4-(4-chlorophenyl)sulfanylnaphthalene-1-carboxylate
SMILESCOC(=O)c1ccc(Sc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C18H13ClO2S/c1-21-18(20)16-10-11-17(15-5-3-2-4-14(15)16)22-13-8-6-12(19)7-9-13/h2-11H,1H3
InChIKeyQVRAMIWIWSFVNG-UHFFFAOYSA-N
MW328.82 g/mol
LogP5.43
Rot. Bonds3

About methyl 4-(4-chlorophenyl)sulfanylnaphthalene-1-carboxylate

methyl 4-(4-chlorophenyl)sulfanylnaphthalene-1-carboxylate (PubChem CID 175280034) has the molecular formula C18H13ClO2S and a molecular weight of 328.82 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)sulfanylnaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)sulfanylnaphthalene-1-carboxylate
PubChem CID175280034
Molecular FormulaC18H13ClO2S
Molecular Weight328.82 g/mol
Exact Mass328.03
IUPAC Namemethyl 4-(4-chlorophenyl)sulfanylnaphthalene-1-carboxylate
SMILESCOC(=O)c1ccc(Sc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C18H13ClO2S/c1-21-18(20)16-10-11-17(15-5-3-2-4-14(15)16)22-13-8-6-12(19)7-9-13/h2-11H,1H3
InChIKeyQVRAMIWIWSFVNG-UHFFFAOYSA-N
XLogP5.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.82
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(4-chlorophenyl)sulfanylthiophene-3-carboxylate
CID 2778937
methyl 2-[[2-(4-chlorophenyl)sulfanylphenyl]methylsulfanyl]benzoate
CID 2765521
dimethyl 5-[[4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylate
CID 20788402
dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
CID 162019069
methyl 5-(4-chlorophenyl)sulfanyl-2-hydroxybenzoate
CID 91877024
methyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate
CID 112579969
methyl 4-hydroxynaphthalene-1-carboxylate
CID 22171384
phenyl 4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carboxylate
CID 5068340
methyl 4-(dimethoxymethyl)naphthalene-1-carboxylate
CID 121333803
methyl 5-methyl-2-phenylsulfanylbenzoate
CID 21481132
methyl 4-formylnaphthalene-1-carboxylate
CID 10330854
methyl 4-[4-(4-chlorophenyl)sulfanyl-1-pyridin-2-ylpyrazol-3-yl]-2-fluorobenzoate
CID 44595665

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)sulfanylnaphthalene-1-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)sulfanylnaphthalene-1-carboxylate (CID 175280034) is methyl 4-(4-chlorophenyl)sulfanylnaphthalene-1-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)sulfanylnaphthalene-1-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)sulfanylnaphthalene-1-carboxylate is COC(=O)c1ccc(Sc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of methyl 4-(4-chlorophenyl)sulfanylnaphthalene-1-carboxylate?
The InChIKey is QVRAMIWIWSFVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO2S/c1-21-18(20)16-10-11-17(15-5-3-2-4-14(15)16)22-13-8-6-12(19)7-9-13/h2-11H,1H3.
What are the key properties of methyl 4-(4-chlorophenyl)sulfanylnaphthalene-1-carboxylate?
methyl 4-(4-chlorophenyl)sulfanylnaphthalene-1-carboxylate has a molecular weight of 328.82 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)sulfanylnaphthalene-1-carboxylate is sourced from PubChem (CID 175280034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).