methyl 3-bromo-6-[(2-bromo-4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate

C16H13Br2FO5S — CID 66685956

IUPACmethyl 3-bromo-6-[(2-bromo-4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate
SMILESCOC(=O)c1c(CS(=O)(=O)c2ccc(F)cc2Br)ccc(Br)c1OC
InChIInChI=1S/C16H13Br2FO5S/c1-23-15-11(17)5-3-9(14(15)16(20)24-2)8-25(21,22)13-6-4-10(19)7-12(13)18/h3-7H,8H2,1-2H3
InChIKeyWAZLWSCGOUNBIK-UHFFFAOYSA-N
MW496.15 g/mol
LogP4.12
Rot. Bonds5

About methyl 3-bromo-6-[(2-bromo-4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate

methyl 3-bromo-6-[(2-bromo-4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate (PubChem CID 66685956) has the molecular formula C16H13Br2FO5S and a molecular weight of 496.15 g/mol. Its IUPAC name is methyl 3-bromo-6-[(2-bromo-4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-6-[(2-bromo-4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate
PubChem CID66685956
Molecular FormulaC16H13Br2FO5S
Molecular Weight496.15 g/mol
Exact Mass493.88
IUPAC Namemethyl 3-bromo-6-[(2-bromo-4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate
SMILESCOC(=O)c1c(CS(=O)(=O)c2ccc(F)cc2Br)ccc(Br)c1OC
InChIInChI=1S/C16H13Br2FO5S/c1-23-15-11(17)5-3-9(14(15)16(20)24-2)8-25(21,22)13-6-4-10(19)7-12(13)18/h3-7H,8H2,1-2H3
InChIKeyWAZLWSCGOUNBIK-UHFFFAOYSA-N
XLogP4.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.15
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-bromo-6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylmethyl]-2-hydroxybenzoate
CID 66693503
2-bromo-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 47204744
2-[(2-bromo-4-fluorophenyl)methylsulfonyl]-5-methylaniline
CID 81192579
3-bromo-4-[(2-fluoro-4-methoxyphenyl)methylsulfonyl]aniline
CID 102880035
methyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate
CID 67107573
methyl 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methylpropanoate
CID 61059052
methyl 3-bromo-6-[(2-chlorophenyl)sulfinylmethyl]-2-methoxybenzoate
CID 129084266
methyl 4-[(2-bromo-4-fluorophenyl)sulfonylamino]butanoate
CID 61060420
methyl 2-[(2-bromo-4-fluorophenyl)sulfonyl-ethylamino]acetate
CID 61384576
methyl 4-bromo-5-[(1-bromonaphthalen-2-yl)methylsulfonyl]-2-methylbenzoate
CID 142669818
methyl 4-[(2-bromo-4-fluorophenyl)methyl-methylsulfonylamino]benzoate
CID 56578849
methyl 3-(2-bromo-4-fluorophenyl)propanoate
CID 12047938

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-6-[(2-bromo-4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate?
The IUPAC name of methyl 3-bromo-6-[(2-bromo-4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate (CID 66685956) is methyl 3-bromo-6-[(2-bromo-4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 3-bromo-6-[(2-bromo-4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate?
The canonical SMILES for methyl 3-bromo-6-[(2-bromo-4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate is COC(=O)c1c(CS(=O)(=O)c2ccc(F)cc2Br)ccc(Br)c1OC.
What is the InChIKey of methyl 3-bromo-6-[(2-bromo-4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate?
The InChIKey is WAZLWSCGOUNBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2FO5S/c1-23-15-11(17)5-3-9(14(15)16(20)24-2)8-25(21,22)13-6-4-10(19)7-12(13)18/h3-7H,8H2,1-2H3.
What are the key properties of methyl 3-bromo-6-[(2-bromo-4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate?
methyl 3-bromo-6-[(2-bromo-4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate has a molecular weight of 496.15 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-6-[(2-bromo-4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate is sourced from PubChem (CID 66685956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).