(4-chlorophenyl)sulfanylmethyl 4-methoxybenzoate

C15H13ClO3S — CID 134113998

IUPAC(4-chlorophenyl)sulfanylmethyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H13ClO3S/c1-18-13-6-2-11(3-7-13)15(17)19-10-20-14-8-4-12(16)5-9-14/h2-9H,10H2,1H3
InChIKeyIKILWGQRWOYPIB-UHFFFAOYSA-N
MW308.79 g/mol
LogP4.26
Rot. Bonds5

About (4-chlorophenyl)sulfanylmethyl 4-methoxybenzoate

(4-chlorophenyl)sulfanylmethyl 4-methoxybenzoate (PubChem CID 134113998) has the molecular formula C15H13ClO3S and a molecular weight of 308.79 g/mol. Its IUPAC name is (4-chlorophenyl)sulfanylmethyl 4-methoxybenzoate.

Molecular Properties

Compound Name(4-chlorophenyl)sulfanylmethyl 4-methoxybenzoate
PubChem CID134113998
Molecular FormulaC15H13ClO3S
Molecular Weight308.79 g/mol
Exact Mass308.03
IUPAC Name(4-chlorophenyl)sulfanylmethyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H13ClO3S/c1-18-13-6-2-11(3-7-13)15(17)19-10-20-14-8-4-12(16)5-9-14/h2-9H,10H2,1H3
InChIKeyIKILWGQRWOYPIB-UHFFFAOYSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4-chlorophenyl)sulfanylmethyl 4-methoxybenzoate 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-chlorophenyl)sulfanylmethyl 6-chloropyridine-3-carboxylate
CID 134101589
3-(4-chlorophenyl)sulfanyl-1-hydrazinylidene-1-(4-methoxyphenyl)propan-2-one
CID 173298807
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
4-chloro-N'-[2-(4-methoxyphenyl)sulfanylacetyl]benzohydrazide
CID 26649394
S-(4-chlorobenzoyl)sulfanyl 4-methoxybenzenecarbothioate
CID 12596573
(4-methylphenyl)sulfanylmethyl benzoate
CID 90458733
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)propanamide
CID 846817
[(E)-[1-amino-2-(4-chlorophenyl)ethylidene]amino] 4-methoxybenzoate
CID 6279155
8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)sulfanylmethyl 4-methoxybenzoate?
The IUPAC name of (4-chlorophenyl)sulfanylmethyl 4-methoxybenzoate (CID 134113998) is (4-chlorophenyl)sulfanylmethyl 4-methoxybenzoate.
What is the SMILES notation for (4-chlorophenyl)sulfanylmethyl 4-methoxybenzoate?
The canonical SMILES for (4-chlorophenyl)sulfanylmethyl 4-methoxybenzoate is COc1ccc(C(=O)OCSc2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-chlorophenyl)sulfanylmethyl 4-methoxybenzoate?
The InChIKey is IKILWGQRWOYPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO3S/c1-18-13-6-2-11(3-7-13)15(17)19-10-20-14-8-4-12(16)5-9-14/h2-9H,10H2,1H3.
What are the key properties of (4-chlorophenyl)sulfanylmethyl 4-methoxybenzoate?
(4-chlorophenyl)sulfanylmethyl 4-methoxybenzoate has a molecular weight of 308.79 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)sulfanylmethyl 4-methoxybenzoate is sourced from PubChem (CID 134113998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).