methyl 4-bromo-5-[(1-bromonaphthalen-2-yl)methylsulfonyl]-2-methylbenzoate

C20H16Br2O4S — CID 142669818

IUPACmethyl 4-bromo-5-[(1-bromonaphthalen-2-yl)methylsulfonyl]-2-methylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Cc2ccc3ccccc3c2Br)c(Br)cc1C
InChIInChI=1S/C20H16Br2O4S/c1-12-9-17(21)18(10-16(12)20(23)26-2)27(24,25)11-14-8-7-13-5-3-4-6-15(13)19(14)22/h3-10H,11H2,1-2H3
InChIKeyANGMFLAIWKYRFL-UHFFFAOYSA-N
MW512.22 g/mol
LogP5.43
Rot. Bonds4

About methyl 4-bromo-5-[(1-bromonaphthalen-2-yl)methylsulfonyl]-2-methylbenzoate

methyl 4-bromo-5-[(1-bromonaphthalen-2-yl)methylsulfonyl]-2-methylbenzoate (PubChem CID 142669818) has the molecular formula C20H16Br2O4S and a molecular weight of 512.22 g/mol. Its IUPAC name is methyl 4-bromo-5-[(1-bromonaphthalen-2-yl)methylsulfonyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-5-[(1-bromonaphthalen-2-yl)methylsulfonyl]-2-methylbenzoate
PubChem CID142669818
Molecular FormulaC20H16Br2O4S
Molecular Weight512.22 g/mol
Exact Mass509.91
IUPAC Namemethyl 4-bromo-5-[(1-bromonaphthalen-2-yl)methylsulfonyl]-2-methylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Cc2ccc3ccccc3c2Br)c(Br)cc1C
InChIInChI=1S/C20H16Br2O4S/c1-12-9-17(21)18(10-16(12)20(23)26-2)27(24,25)11-14-8-7-13-5-3-4-6-15(13)19(14)22/h3-10H,11H2,1-2H3
InChIKeyANGMFLAIWKYRFL-UHFFFAOYSA-N
XLogP5.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.22
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(1-bromonaphthalen-2-yl)acetate
CID 14492154
methyl 4-amino-3-(naphthalen-1-ylsulfonylmethyl)benzoate
CID 68677983
methyl 2-bromo-4-methyl-5-sulfamoylbenzoate
CID 18937264
methyl 1-methylnaphthalene-2-carboxylate
CID 13491498
methyl 2-[(1-bromonaphthalen-2-yl)methoxycarbonylamino]-4,5-difluorobenzoate
CID 169223463
methyl 5-chlorosulfonyl-2,4-dimethylbenzoate
CID 43436743
methyl 3-bromonaphthalene-1-carboxylate
CID 11311609
methyl 3-bromo-6-[(2-bromo-4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate
CID 66685956
methyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate
CID 25171997
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-[(1-bromonaphthalen-2-yl)methylsulfonyl]-2-methylbenzoate?
The IUPAC name of methyl 4-bromo-5-[(1-bromonaphthalen-2-yl)methylsulfonyl]-2-methylbenzoate (CID 142669818) is methyl 4-bromo-5-[(1-bromonaphthalen-2-yl)methylsulfonyl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-bromo-5-[(1-bromonaphthalen-2-yl)methylsulfonyl]-2-methylbenzoate?
The canonical SMILES for methyl 4-bromo-5-[(1-bromonaphthalen-2-yl)methylsulfonyl]-2-methylbenzoate is COC(=O)c1cc(S(=O)(=O)Cc2ccc3ccccc3c2Br)c(Br)cc1C.
What is the InChIKey of methyl 4-bromo-5-[(1-bromonaphthalen-2-yl)methylsulfonyl]-2-methylbenzoate?
The InChIKey is ANGMFLAIWKYRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br2O4S/c1-12-9-17(21)18(10-16(12)20(23)26-2)27(24,25)11-14-8-7-13-5-3-4-6-15(13)19(14)22/h3-10H,11H2,1-2H3.
What are the key properties of methyl 4-bromo-5-[(1-bromonaphthalen-2-yl)methylsulfonyl]-2-methylbenzoate?
methyl 4-bromo-5-[(1-bromonaphthalen-2-yl)methylsulfonyl]-2-methylbenzoate has a molecular weight of 512.22 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-[(1-bromonaphthalen-2-yl)methylsulfonyl]-2-methylbenzoate is sourced from PubChem (CID 142669818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).