[(2R)-5-bromo-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate

C17H16BrFO5S — CID 168884576

IUPAC[(2R)-5-bromo-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1Cc2c(cc(OCc3ccccc3)c(Br)c2F)O1
InChIInChI=1S/C17H16BrFO5S/c1-25(20,21)23-10-12-7-13-14(24-12)8-15(16(18)17(13)19)22-9-11-5-3-2-4-6-11/h2-6,8,12H,7,9-10H2,1H3/t12-/m1/s1
InChIKeyRISNQJDURNJCKA-GFCCVEGCSA-N
MW431.28 g/mol
LogP3.45
Rot. Bonds6

About [(2R)-5-bromo-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate

[(2R)-5-bromo-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate (PubChem CID 168884576) has the molecular formula C17H16BrFO5S and a molecular weight of 431.28 g/mol. Its IUPAC name is [(2R)-5-bromo-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2R)-5-bromo-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate
PubChem CID168884576
Molecular FormulaC17H16BrFO5S
Molecular Weight431.28 g/mol
Exact Mass429.99
IUPAC Name[(2R)-5-bromo-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1Cc2c(cc(OCc3ccccc3)c(Br)c2F)O1
InChIInChI=1S/C17H16BrFO5S/c1-25(20,21)23-10-12-7-13-14(24-12)8-15(16(18)17(13)19)22-9-11-5-3-2-4-6-11/h2-6,8,12H,7,9-10H2,1H3/t12-/m1/s1
InChIKeyRISNQJDURNJCKA-GFCCVEGCSA-N
XLogP3.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R)-5-bromo-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate with MolForge

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Related Compounds

[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate
CID 11195526
7-bromo-8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-naphthalen-2-one
CID 155103539
tert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate
CID 168884573
methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]amino]acetate
CID 168884334
benzyl methanesulfonate;formaldehyde
CID 175233269
(2S)-2-[(3-methylsulfonyl-4-phenylmethoxyphenoxy)methyl]oxirane
CID 71361016
1-bromo-5-fluoro-4-methyl-2-phenylmethoxybenzene
CID 164894745
2,3-difluoro-1-methyl-4-phenylmethoxybenzene
CID 57470603
(4-bromo-2-ethyl-5-phenylmethoxyphenyl) methanesulfonate
CID 54569256
1-bromo-2-methyl-4,5-bis(phenylmethoxy)benzene
CID 135397184
2-(2-bromo-5-methoxy-3-phenylmethoxyphenyl)-1,3-dioxane
CID 15127298
4-bromo-1-methylsulfonyl-2-phenylmethoxybenzene
CID 75487824

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-bromo-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate?
The IUPAC name of [(2R)-5-bromo-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate (CID 168884576) is [(2R)-5-bromo-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2R)-5-bromo-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2R)-5-bromo-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@H]1Cc2c(cc(OCc3ccccc3)c(Br)c2F)O1.
What is the InChIKey of [(2R)-5-bromo-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate?
The InChIKey is RISNQJDURNJCKA-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H16BrFO5S/c1-25(20,21)23-10-12-7-13-14(24-12)8-15(16(18)17(13)19)22-9-11-5-3-2-4-6-11/h2-6,8,12H,7,9-10H2,1H3/t12-/m1/s1.
What are the key properties of [(2R)-5-bromo-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate?
[(2R)-5-bromo-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate has a molecular weight of 431.28 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-bromo-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate is sourced from PubChem (CID 168884576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).