(7-methyl-1-benzofuran-3-yl)methyl methanesulfonate

C11H12O4S — CID 90300126

IUPAC(7-methyl-1-benzofuran-3-yl)methyl methanesulfonate
SMILESCc1cccc2c(COS(C)(=O)=O)coc12
InChIInChI=1S/C11H12O4S/c1-8-4-3-5-10-9(6-14-11(8)10)7-15-16(2,12)13/h3-6H,7H2,1-2H3
InChIKeyPXYRWDCWVOVCRE-UHFFFAOYSA-N
MW240.28 g/mol
LogP2.22
Rot. Bonds3

About (7-methyl-1-benzofuran-3-yl)methyl methanesulfonate

(7-methyl-1-benzofuran-3-yl)methyl methanesulfonate (PubChem CID 90300126) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is (7-methyl-1-benzofuran-3-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(7-methyl-1-benzofuran-3-yl)methyl methanesulfonate
PubChem CID90300126
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name(7-methyl-1-benzofuran-3-yl)methyl methanesulfonate
SMILESCc1cccc2c(COS(C)(=O)=O)coc12
InChIInChI=1S/C11H12O4S/c1-8-4-3-5-10-9(6-14-11(8)10)7-15-16(2,12)13/h3-6H,7H2,1-2H3
InChIKeyPXYRWDCWVOVCRE-UHFFFAOYSA-N
XLogP2.22
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-1-benzofuran-3-yl)methyl methanesulfonate?
The IUPAC name of (7-methyl-1-benzofuran-3-yl)methyl methanesulfonate (CID 90300126) is (7-methyl-1-benzofuran-3-yl)methyl methanesulfonate.
What is the SMILES notation for (7-methyl-1-benzofuran-3-yl)methyl methanesulfonate?
The canonical SMILES for (7-methyl-1-benzofuran-3-yl)methyl methanesulfonate is Cc1cccc2c(COS(C)(=O)=O)coc12.
What is the InChIKey of (7-methyl-1-benzofuran-3-yl)methyl methanesulfonate?
The InChIKey is PXYRWDCWVOVCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-8-4-3-5-10-9(6-14-11(8)10)7-15-16(2,12)13/h3-6H,7H2,1-2H3.
What are the key properties of (7-methyl-1-benzofuran-3-yl)methyl methanesulfonate?
(7-methyl-1-benzofuran-3-yl)methyl methanesulfonate has a molecular weight of 240.28 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-1-benzofuran-3-yl)methyl methanesulfonate is sourced from PubChem (CID 90300126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).