methyl 4-(2-chloro-4-methoxyphenyl)sulfanylbenzoate

C15H13ClO3S — CID 91879021

IUPACmethyl 4-(2-chloro-4-methoxyphenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccc(Sc2ccc(OC)cc2Cl)cc1
InChIInChI=1S/C15H13ClO3S/c1-18-11-5-8-14(13(16)9-11)20-12-6-3-10(4-7-12)15(17)19-2/h3-9H,1-2H3
InChIKeyHCRLWZXXYLSDLS-UHFFFAOYSA-N
MW308.79 g/mol
LogP4.29
Rot. Bonds4

About methyl 4-(2-chloro-4-methoxyphenyl)sulfanylbenzoate

methyl 4-(2-chloro-4-methoxyphenyl)sulfanylbenzoate (PubChem CID 91879021) has the molecular formula C15H13ClO3S and a molecular weight of 308.79 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-methoxyphenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-4-methoxyphenyl)sulfanylbenzoate
PubChem CID91879021
Molecular FormulaC15H13ClO3S
Molecular Weight308.79 g/mol
Exact Mass308.03
IUPAC Namemethyl 4-(2-chloro-4-methoxyphenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccc(Sc2ccc(OC)cc2Cl)cc1
InChIInChI=1S/C15H13ClO3S/c1-18-11-5-8-14(13(16)9-11)20-12-6-3-10(4-7-12)15(17)19-2/h3-9H,1-2H3
InChIKeyHCRLWZXXYLSDLS-UHFFFAOYSA-N
XLogP4.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(4-bromophenyl)sulfanyl-3-chlorobenzoate
CID 91877512
methyl 4-(4-hydroxy-2-methoxyphenyl)sulfanylbenzoate
CID 91879834
3-chloro-4-(3-methoxyphenyl)sulfanylbenzoic acid
CID 63513327
methyl 3-chloro-4-chlorosulfanylbenzoate
CID 142417308
3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878751
4-(4-methoxy-2-methylphenyl)sulfanylbenzoic acid
CID 91878618
5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91877531
methyl 3-chloro-4-methylsulfanylbenzoate
CID 6431913
3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878745
methyl 4-(2-amino-4-hydroxyphenyl)sulfanylbenzoate
CID 91879833
methyl 4-(4-amino-2-hydroxyphenyl)sulfanylbenzoate
CID 91880110
2-chloro-1-hydroxysulfanyl-4-methoxybenzene
CID 123526479

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-4-methoxyphenyl)sulfanylbenzoate?
The IUPAC name of methyl 4-(2-chloro-4-methoxyphenyl)sulfanylbenzoate (CID 91879021) is methyl 4-(2-chloro-4-methoxyphenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 4-(2-chloro-4-methoxyphenyl)sulfanylbenzoate?
The canonical SMILES for methyl 4-(2-chloro-4-methoxyphenyl)sulfanylbenzoate is COC(=O)c1ccc(Sc2ccc(OC)cc2Cl)cc1.
What is the InChIKey of methyl 4-(2-chloro-4-methoxyphenyl)sulfanylbenzoate?
The InChIKey is HCRLWZXXYLSDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO3S/c1-18-11-5-8-14(13(16)9-11)20-12-6-3-10(4-7-12)15(17)19-2/h3-9H,1-2H3.
What are the key properties of methyl 4-(2-chloro-4-methoxyphenyl)sulfanylbenzoate?
methyl 4-(2-chloro-4-methoxyphenyl)sulfanylbenzoate has a molecular weight of 308.79 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-4-methoxyphenyl)sulfanylbenzoate is sourced from PubChem (CID 91879021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).