methyl 5-(4-bromophenyl)sulfanyl-2-chlorobenzoate

C14H10BrClO2S — CID 91876694

IUPACmethyl 5-(4-bromophenyl)sulfanyl-2-chlorobenzoate
SMILESCOC(=O)c1cc(Sc2ccc(Br)cc2)ccc1Cl
InChIInChI=1S/C14H10BrClO2S/c1-18-14(17)12-8-11(6-7-13(12)16)19-10-4-2-9(15)3-5-10/h2-8H,1H3
InChIKeyLZPKHUWVGYXMGB-UHFFFAOYSA-N
MW357.66 g/mol
LogP5.04
Rot. Bonds3

About methyl 5-(4-bromophenyl)sulfanyl-2-chlorobenzoate

methyl 5-(4-bromophenyl)sulfanyl-2-chlorobenzoate (PubChem CID 91876694) has the molecular formula C14H10BrClO2S and a molecular weight of 357.66 g/mol. Its IUPAC name is methyl 5-(4-bromophenyl)sulfanyl-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 5-(4-bromophenyl)sulfanyl-2-chlorobenzoate
PubChem CID91876694
Molecular FormulaC14H10BrClO2S
Molecular Weight357.66 g/mol
Exact Mass355.93
IUPAC Namemethyl 5-(4-bromophenyl)sulfanyl-2-chlorobenzoate
SMILESCOC(=O)c1cc(Sc2ccc(Br)cc2)ccc1Cl
InChIInChI=1S/C14H10BrClO2S/c1-18-14(17)12-8-11(6-7-13(12)16)19-10-4-2-9(15)3-5-10/h2-8H,1H3
InChIKeyLZPKHUWVGYXMGB-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 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
CID 91877184
methyl 5-(4-chlorophenyl)sulfanyl-2-hydroxybenzoate
CID 91877024
methyl 4-(4-bromophenyl)sulfanyl-3-chlorobenzoate
CID 91877512
diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate
CID 91877564
4-(4-bromophenyl)sulfanyl-2-chloro-1-methoxybenzene
CID 91877375
2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878764
4-(4-bromophenyl)sulfanyl-2-methoxybenzoic acid
CID 91877289
2-amino-5-(4-bromophenyl)sulfanylbenzoic acid
CID 60986687
ethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
CID 91877185
2-methoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879038
methyl 5-bromo-2,4-dichlorobenzoate
CID 75360955
methyl 5-amino-2-chlorobenzoate
CID 5200412

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-bromophenyl)sulfanyl-2-chlorobenzoate?
The IUPAC name of methyl 5-(4-bromophenyl)sulfanyl-2-chlorobenzoate (CID 91876694) is methyl 5-(4-bromophenyl)sulfanyl-2-chlorobenzoate.
What is the SMILES notation for methyl 5-(4-bromophenyl)sulfanyl-2-chlorobenzoate?
The canonical SMILES for methyl 5-(4-bromophenyl)sulfanyl-2-chlorobenzoate is COC(=O)c1cc(Sc2ccc(Br)cc2)ccc1Cl.
What is the InChIKey of methyl 5-(4-bromophenyl)sulfanyl-2-chlorobenzoate?
The InChIKey is LZPKHUWVGYXMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClO2S/c1-18-14(17)12-8-11(6-7-13(12)16)19-10-4-2-9(15)3-5-10/h2-8H,1H3.
What are the key properties of methyl 5-(4-bromophenyl)sulfanyl-2-chlorobenzoate?
methyl 5-(4-bromophenyl)sulfanyl-2-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 5-(4-bromophenyl)sulfanyl-2-chlorobenzoate is sourced from PubChem (CID 91876694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).