(3-chlorophenyl)methyl 2-bromo-5-sulfanylbenzoate

C14H10BrClO2S — CID 107018861

IUPAC(3-chlorophenyl)methyl 2-bromo-5-sulfanylbenzoate
SMILESO=C(OCc1cccc(Cl)c1)c1cc(S)ccc1Br
InChIInChI=1S/C14H10BrClO2S/c15-13-5-4-11(19)7-12(13)14(17)18-8-9-2-1-3-10(16)6-9/h1-7,19H,8H2
InChIKeyWDAJOPCIYMGYQC-UHFFFAOYSA-N
MW357.66 g/mol
LogP4.75
Rot. Bonds3

About (3-chlorophenyl)methyl 2-bromo-5-sulfanylbenzoate

(3-chlorophenyl)methyl 2-bromo-5-sulfanylbenzoate (PubChem CID 107018861) has the molecular formula C14H10BrClO2S and a molecular weight of 357.66 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 2-bromo-5-sulfanylbenzoate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 2-bromo-5-sulfanylbenzoate
PubChem CID107018861
Molecular FormulaC14H10BrClO2S
Molecular Weight357.66 g/mol
Exact Mass355.93
IUPAC Name(3-chlorophenyl)methyl 2-bromo-5-sulfanylbenzoate
SMILESO=C(OCc1cccc(Cl)c1)c1cc(S)ccc1Br
InChIInChI=1S/C14H10BrClO2S/c15-13-5-4-11(19)7-12(13)14(17)18-8-9-2-1-3-10(16)6-9/h1-7,19H,8H2
InChIKeyWDAJOPCIYMGYQC-UHFFFAOYSA-N
XLogP4.75
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.66
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3-chlorophenyl)methyl 5-bromo-2-chloropyridine-3-carboxylate
CID 62736574
(3-fluorophenyl)methyl 2-bromo-5-fluorobenzoate
CID 55404850
thiophen-2-ylmethyl 2-bromo-5-sulfanylbenzoate
CID 107018689
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
(3-chlorophenyl)methyl 2-hydroxy-3-methylbenzoate
CID 7840599
(3-chlorophenyl)methyl 4-chloropyridine-3-carboxylate
CID 115885965
argon;(3-chlorophenyl)methyl benzoate
CID 174492322
(3-methoxyphenyl)methyl 2-fluoro-5-sulfanylbenzoate
CID 107018266
benzyl 2-bromo-5-iodobenzoate
CID 59166567
(3-chlorophenyl)methyl 3-(aminomethyl)benzoate
CID 65127479
(4-chlorophenyl)methyl 2-bromobenzoate
CID 962049
(3-bromophenyl)methyl 2-sulfanylbenzoate
CID 107018986

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 2-bromo-5-sulfanylbenzoate?
The IUPAC name of (3-chlorophenyl)methyl 2-bromo-5-sulfanylbenzoate (CID 107018861) is (3-chlorophenyl)methyl 2-bromo-5-sulfanylbenzoate.
What is the SMILES notation for (3-chlorophenyl)methyl 2-bromo-5-sulfanylbenzoate?
The canonical SMILES for (3-chlorophenyl)methyl 2-bromo-5-sulfanylbenzoate is O=C(OCc1cccc(Cl)c1)c1cc(S)ccc1Br.
What is the InChIKey of (3-chlorophenyl)methyl 2-bromo-5-sulfanylbenzoate?
The InChIKey is WDAJOPCIYMGYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClO2S/c15-13-5-4-11(19)7-12(13)14(17)18-8-9-2-1-3-10(16)6-9/h1-7,19H,8H2.
What are the key properties of (3-chlorophenyl)methyl 2-bromo-5-sulfanylbenzoate?
(3-chlorophenyl)methyl 2-bromo-5-sulfanylbenzoate has a molecular weight of 357.66 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 2-bromo-5-sulfanylbenzoate is sourced from PubChem (CID 107018861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).