methyl 3-chloro-4-chlorosulfanylbenzoate

C8H6Cl2O2S — CID 142417308

IUPACmethyl 3-chloro-4-chlorosulfanylbenzoate
SMILESCOC(=O)c1ccc(SCl)c(Cl)c1
InChIInChI=1S/C8H6Cl2O2S/c1-12-8(11)5-2-3-7(13-10)6(9)4-5/h2-4H,1H3
InChIKeyDZEGWYAXUUFRHD-UHFFFAOYSA-N
MW237.11 g/mol
LogP3.37
Rot. Bonds2

About methyl 3-chloro-4-chlorosulfanylbenzoate

methyl 3-chloro-4-chlorosulfanylbenzoate (PubChem CID 142417308) has the molecular formula C8H6Cl2O2S and a molecular weight of 237.11 g/mol. Its IUPAC name is methyl 3-chloro-4-chlorosulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-chlorosulfanylbenzoate
PubChem CID142417308
Molecular FormulaC8H6Cl2O2S
Molecular Weight237.11 g/mol
Exact Mass235.95
IUPAC Namemethyl 3-chloro-4-chlorosulfanylbenzoate
SMILESCOC(=O)c1ccc(SCl)c(Cl)c1
InChIInChI=1S/C8H6Cl2O2S/c1-12-8(11)5-2-3-7(13-10)6(9)4-5/h2-4H,1H3
InChIKeyDZEGWYAXUUFRHD-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.11
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-chloro-4-methylsulfanylbenzoate
CID 6431913
methyl 3-chloro-4-(dibromomethyl)benzoate
CID 68731754
methyl 4-(4-bromophenyl)sulfanyl-3-chlorobenzoate
CID 91877512
methyl 4-[4-(3,4-dichlorobenzoyl)benzoyl]benzoate
CID 10409472
methyl 4-chloro-3-hydroxybenzoate
CID 11819787
methyl 4-carbamoyl-3-chlorobenzoate
CID 171338558
methyl 3-hydroxy-4-[(2-hydroxy-4-methoxycarbonylphenyl)disulfanyl]benzoate
CID 22351628
methyl 3-chloro-4-ethenylbenzoate
CID 21360560
methyl 4-chloro-3-chlorosulfonylbenzoate
CID 18071846
methyl 4-chloro-3-(dibromomethyl)benzoate
CID 155366395
methyl 4-(2-chloro-4-methoxyphenyl)sulfanylbenzoate
CID 91879021
methyl 3-chlorosulfonyl-4-methylsulfanylbenzoate
CID 89176261

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-chlorosulfanylbenzoate?
The IUPAC name of methyl 3-chloro-4-chlorosulfanylbenzoate (CID 142417308) is methyl 3-chloro-4-chlorosulfanylbenzoate.
What is the SMILES notation for methyl 3-chloro-4-chlorosulfanylbenzoate?
The canonical SMILES for methyl 3-chloro-4-chlorosulfanylbenzoate is COC(=O)c1ccc(SCl)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-chlorosulfanylbenzoate?
The InChIKey is DZEGWYAXUUFRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O2S/c1-12-8(11)5-2-3-7(13-10)6(9)4-5/h2-4H,1H3.
What are the key properties of methyl 3-chloro-4-chlorosulfanylbenzoate?
methyl 3-chloro-4-chlorosulfanylbenzoate has a molecular weight of 237.11 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-chlorosulfanylbenzoate is sourced from PubChem (CID 142417308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).