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

C14H10BrIO2S — CID 91877184

IUPACmethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
SMILESCOC(=O)c1cc(Sc2ccc(Br)cc2)ccc1I
InChIInChI=1S/C14H10BrIO2S/c1-18-14(17)12-8-11(6-7-13(12)16)19-10-4-2-9(15)3-5-10/h2-8H,1H3
InChIKeyNCYQJNDMTGLMQH-UHFFFAOYSA-N
MW449.11 g/mol
LogP4.99
Rot. Bonds3

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

methyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate (PubChem CID 91877184) has the molecular formula C14H10BrIO2S and a molecular weight of 449.11 g/mol. Its IUPAC name is methyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate.

Molecular Properties

Compound Namemethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
PubChem CID91877184
Molecular FormulaC14H10BrIO2S
Molecular Weight449.11 g/mol
Exact Mass447.86
IUPAC Namemethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
SMILESCOC(=O)c1cc(Sc2ccc(Br)cc2)ccc1I
InChIInChI=1S/C14H10BrIO2S/c1-18-14(17)12-8-11(6-7-13(12)16)19-10-4-2-9(15)3-5-10/h2-8H,1H3
InChIKeyNCYQJNDMTGLMQH-UHFFFAOYSA-N
XLogP4.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.11
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
CID 91877185
methyl 5-(4-bromophenyl)sulfanyl-2-chlorobenzoate
CID 91876694
methyl 4-(4-cyanophenyl)sulfanyl-2-iodobenzoate
CID 91878439
ethyl 5-(4-ethylphenyl)sulfanyl-2-iodobenzoate
CID 91878180
diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate
CID 91877564
4-(4-bromophenyl)sulfanyl-2-ethyl-1-iodobenzene
CID 91877189
methyl 4-(4-hydroxy-3-iodophenyl)sulfanylbenzoate
CID 91879812
methyl 5-(4-chlorophenyl)sulfanyl-2-hydroxybenzoate
CID 91877024
2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878764
4-(4-bromophenyl)sulfanyl-2-methoxybenzoic acid
CID 91877289
methyl 5-bromo-2-hydroxy-3-iodobenzoate
CID 3613951
2-amino-5-(4-bromophenyl)sulfanylbenzoic acid
CID 60986687

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate?
The IUPAC name of methyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate (CID 91877184) is methyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate.
What is the SMILES notation for methyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate?
The canonical SMILES for methyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate is COC(=O)c1cc(Sc2ccc(Br)cc2)ccc1I.
What is the InChIKey of methyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate?
The InChIKey is NCYQJNDMTGLMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrIO2S/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-iodobenzoate?
methyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate has a molecular weight of 449.11 g/mol, XLogP of 4.99, 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-iodobenzoate is sourced from PubChem (CID 91877184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).