methyl 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoate

C14H9Br2F5O4S2 — CID 142587809

IUPACmethyl 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoate
SMILESCOC(=O)c1cc(Br)cc(S(=O)(=O)c2cc(Br)cc(S(F)(F)(F)(F)F)c2)c1
InChIInChI=1S/C14H9Br2F5O4S2/c1-25-14(22)8-2-9(15)4-11(3-8)26(23,24)12-5-10(16)6-13(7-12)27(17,18,19,20)21/h2-7H,1H3
InChIKeyBVPULUWBQSHCQI-UHFFFAOYSA-N
MW560.15 g/mol
LogP6.49
Rot. Bonds4

About methyl 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoate

methyl 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoate (PubChem CID 142587809) has the molecular formula C14H9Br2F5O4S2 and a molecular weight of 560.15 g/mol. Its IUPAC name is methyl 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoate
PubChem CID142587809
Molecular FormulaC14H9Br2F5O4S2
Molecular Weight560.15 g/mol
Exact Mass557.82
IUPAC Namemethyl 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoate
SMILESCOC(=O)c1cc(Br)cc(S(=O)(=O)c2cc(Br)cc(S(F)(F)(F)(F)F)c2)c1
InChIInChI=1S/C14H9Br2F5O4S2/c1-25-14(22)8-2-9(15)4-11(3-8)26(23,24)12-5-10(16)6-13(7-12)27(17,18,19,20)21/h2-7H,1H3
InChIKeyBVPULUWBQSHCQI-UHFFFAOYSA-N
XLogP6.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.15
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 3-bromo-5-(dimethylamino)benzoate
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methyl 3-bromo-5-(2-cyanopropan-2-yl)benzoate
CID 68955558
2-methoxyethyl 3-bromo-5-sulfamoylbenzoate
CID 65380862
2-(2-methoxyethoxy)ethyl 3-bromo-5-chlorosulfonylbenzoate
CID 104567910
tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride
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methyl 3-bromo-5-(4-fluorophenyl)benzoate
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(3-bromo-5-methoxycarbonylphenyl)methyl-trifluoroboranuide
CID 171374074

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoate?
The IUPAC name of methyl 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoate (CID 142587809) is methyl 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoate.
What is the SMILES notation for methyl 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoate?
The canonical SMILES for methyl 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoate is COC(=O)c1cc(Br)cc(S(=O)(=O)c2cc(Br)cc(S(F)(F)(F)(F)F)c2)c1.
What is the InChIKey of methyl 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoate?
The InChIKey is BVPULUWBQSHCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2F5O4S2/c1-25-14(22)8-2-9(15)4-11(3-8)26(23,24)12-5-10(16)6-13(7-12)27(17,18,19,20)21/h2-7H,1H3.
What are the key properties of methyl 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoate?
methyl 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoate has a molecular weight of 560.15 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoate is sourced from PubChem (CID 142587809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).