[(2S)-1-(5-methoxy-1-benzofuran-2-yl)-1-oxopropan-2-yl] methanesulfonate

C13H14O6S — CID 101192784

IUPAC[(2S)-1-(5-methoxy-1-benzofuran-2-yl)-1-oxopropan-2-yl] methanesulfonate
SMILESCOc1ccc2oc(C(=O)[C@H](C)OS(C)(=O)=O)cc2c1
InChIInChI=1S/C13H14O6S/c1-8(19-20(3,15)16)13(14)12-7-9-6-10(17-2)4-5-11(9)18-12/h4-8H,1-3H3/t8-/m0/s1
InChIKeyVVVCFUFLVINNOY-QMMMGPOBSA-N
MW298.32 g/mol
LogP1.99
Rot. Bonds5

About [(2S)-1-(5-methoxy-1-benzofuran-2-yl)-1-oxopropan-2-yl] methanesulfonate

[(2S)-1-(5-methoxy-1-benzofuran-2-yl)-1-oxopropan-2-yl] methanesulfonate (PubChem CID 101192784) has the molecular formula C13H14O6S and a molecular weight of 298.32 g/mol. Its IUPAC name is [(2S)-1-(5-methoxy-1-benzofuran-2-yl)-1-oxopropan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-1-(5-methoxy-1-benzofuran-2-yl)-1-oxopropan-2-yl] methanesulfonate
PubChem CID101192784
Molecular FormulaC13H14O6S
Molecular Weight298.32 g/mol
Exact Mass298.05
IUPAC Name[(2S)-1-(5-methoxy-1-benzofuran-2-yl)-1-oxopropan-2-yl] methanesulfonate
SMILESCOc1ccc2oc(C(=O)[C@H](C)OS(C)(=O)=O)cc2c1
InChIInChI=1S/C13H14O6S/c1-8(19-20(3,15)16)13(14)12-7-9-6-10(17-2)4-5-11(9)18-12/h4-8H,1-3H3/t8-/m0/s1
InChIKeyVVVCFUFLVINNOY-QMMMGPOBSA-N
XLogP1.99
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] methanesulfonate
CID 13311957
(4-chlorophenyl)-(5-methoxy-1-benzofuran-2-yl)methanone
CID 2797594
5-methoxy-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 51432206
(3,4-dichlorophenyl)-(5-methoxy-1-benzofuran-2-yl)methanone
CID 2797612
methyl 4-bromo-3-(5-methoxy-1-benzofuran-2-yl)but-2-enoate
CID 131843760
methyl 2-(4-methoxybenzoyl)-1-benzofuran-5-carboxylate
CID 170871861
(4-methoxy-2-methylphenyl)-(5-methyl-1-benzofuran-2-yl)methanone
CID 105084721
6-methoxy-2-oxochromene-3-sulfonamide
CID 164608873
(5-fluoro-1-benzofuran-2-yl)-(3-methoxyphenyl)methanone
CID 115766377
N-(4-chloro-2-hydroxyphenyl)-5-methoxy-1-benzofuran-2-carboxamide
CID 126194096
(2-fluoro-4-methoxyphenyl)-(5-methyl-1-benzofuran-2-yl)methanone
CID 114725880
[1-[(5-methoxy-1-benzofuran-2-carbonyl)amino]piperidin-4-yl] carbamate
CID 175133699

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5-methoxy-1-benzofuran-2-yl)-1-oxopropan-2-yl] methanesulfonate?
The IUPAC name of [(2S)-1-(5-methoxy-1-benzofuran-2-yl)-1-oxopropan-2-yl] methanesulfonate (CID 101192784) is [(2S)-1-(5-methoxy-1-benzofuran-2-yl)-1-oxopropan-2-yl] methanesulfonate.
What is the SMILES notation for [(2S)-1-(5-methoxy-1-benzofuran-2-yl)-1-oxopropan-2-yl] methanesulfonate?
The canonical SMILES for [(2S)-1-(5-methoxy-1-benzofuran-2-yl)-1-oxopropan-2-yl] methanesulfonate is COc1ccc2oc(C(=O)[C@H](C)OS(C)(=O)=O)cc2c1.
What is the InChIKey of [(2S)-1-(5-methoxy-1-benzofuran-2-yl)-1-oxopropan-2-yl] methanesulfonate?
The InChIKey is VVVCFUFLVINNOY-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14O6S/c1-8(19-20(3,15)16)13(14)12-7-9-6-10(17-2)4-5-11(9)18-12/h4-8H,1-3H3/t8-/m0/s1.
What are the key properties of [(2S)-1-(5-methoxy-1-benzofuran-2-yl)-1-oxopropan-2-yl] methanesulfonate?
[(2S)-1-(5-methoxy-1-benzofuran-2-yl)-1-oxopropan-2-yl] methanesulfonate has a molecular weight of 298.32 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(5-methoxy-1-benzofuran-2-yl)-1-oxopropan-2-yl] methanesulfonate is sourced from PubChem (CID 101192784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).