methyl 4-(4-bromophenyl)sulfanyl-3-chlorobenzoate

C14H10BrClO2S — CID 91877512

IUPACmethyl 4-(4-bromophenyl)sulfanyl-3-chlorobenzoate
SMILESCOC(=O)c1ccc(Sc2ccc(Br)cc2)c(Cl)c1
InChIInChI=1S/C14H10BrClO2S/c1-18-14(17)9-2-7-13(12(16)8-9)19-11-5-3-10(15)4-6-11/h2-8H,1H3
InChIKeyLGDHDSATUMDHGF-UHFFFAOYSA-N
MW357.66 g/mol
LogP5.04
Rot. Bonds3

About methyl 4-(4-bromophenyl)sulfanyl-3-chlorobenzoate

methyl 4-(4-bromophenyl)sulfanyl-3-chlorobenzoate (PubChem CID 91877512) has the molecular formula C14H10BrClO2S and a molecular weight of 357.66 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)sulfanyl-3-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)sulfanyl-3-chlorobenzoate
PubChem CID91877512
Molecular FormulaC14H10BrClO2S
Molecular Weight357.66 g/mol
Exact Mass355.93
IUPAC Namemethyl 4-(4-bromophenyl)sulfanyl-3-chlorobenzoate
SMILESCOC(=O)c1ccc(Sc2ccc(Br)cc2)c(Cl)c1
InChIInChI=1S/C14H10BrClO2S/c1-18-14(17)9-2-7-13(12(16)8-9)19-11-5-3-10(15)4-6-11/h2-8H,1H3
InChIKeyLGDHDSATUMDHGF-UHFFFAOYSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.66
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2-chloro-4-methoxyphenyl)sulfanylbenzoate
CID 91879021
methyl 3-chloro-4-chlorosulfanylbenzoate
CID 142417308
methyl 4-(2-amino-4-bromophenyl)sulfanylbenzoate
CID 91877532
methyl 3-chloro-4-methylsulfanylbenzoate
CID 6431913
5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91877531
methyl 5-(4-bromophenyl)sulfanyl-2-chlorobenzoate
CID 91876694
methyl 3-chloro-4-(dibromomethyl)benzoate
CID 68731754
methyl 3-bromo-4-(4-nitrophenyl)sulfanylbenzoate
CID 91879375
3-chloro-4-(4-ethylphenyl)sulfanylbenzoic acid
CID 91878865
4-(4-bromophenyl)sulfanyl-3-chloroaniline
CID 43345337
4-bromo-2-chloro-1-(4-chlorophenyl)sulfanylbenzene
CID 91876660
3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878751

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)sulfanyl-3-chlorobenzoate?
The IUPAC name of methyl 4-(4-bromophenyl)sulfanyl-3-chlorobenzoate (CID 91877512) is methyl 4-(4-bromophenyl)sulfanyl-3-chlorobenzoate.
What is the SMILES notation for methyl 4-(4-bromophenyl)sulfanyl-3-chlorobenzoate?
The canonical SMILES for methyl 4-(4-bromophenyl)sulfanyl-3-chlorobenzoate is COC(=O)c1ccc(Sc2ccc(Br)cc2)c(Cl)c1.
What is the InChIKey of methyl 4-(4-bromophenyl)sulfanyl-3-chlorobenzoate?
The InChIKey is LGDHDSATUMDHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClO2S/c1-18-14(17)9-2-7-13(12(16)8-9)19-11-5-3-10(15)4-6-11/h2-8H,1H3.
What are the key properties of methyl 4-(4-bromophenyl)sulfanyl-3-chlorobenzoate?
methyl 4-(4-bromophenyl)sulfanyl-3-chlorobenzoate has a molecular weight of 357.66 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)sulfanyl-3-chlorobenzoate is sourced from PubChem (CID 91877512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).