2,3-dihydro-1-benzofuran;methyl 4-methylbenzenesulfonate

C16H18O4S — CID 87756103

IUPAC2,3-dihydro-1-benzofuran;methyl 4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1.c1ccc2c(c1)CCO2
InChIInChI=1S/C8H10O3S.C8H8O/c1-7-3-5-8(6-4-7)12(9,10)11-2;1-2-4-8-7(3-1)5-6-9-8/h3-6H,1-2H3;1-4H,5-6H2
InChIKeyXZMRRWSNNFHIJM-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.95
Rot. Bonds2

About 2,3-dihydro-1-benzofuran;methyl 4-methylbenzenesulfonate

2,3-dihydro-1-benzofuran;methyl 4-methylbenzenesulfonate (PubChem CID 87756103) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is 2,3-dihydro-1-benzofuran;methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2,3-dihydro-1-benzofuran;methyl 4-methylbenzenesulfonate
PubChem CID87756103
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name2,3-dihydro-1-benzofuran;methyl 4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1.c1ccc2c(c1)CCO2
InChIInChI=1S/C8H10O3S.C8H8O/c1-7-3-5-8(6-4-7)12(9,10)11-2;1-2-4-8-7(3-1)5-6-9-8/h3-6H,1-2H3;1-4H,5-6H2
InChIKeyXZMRRWSNNFHIJM-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.95
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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Related Compounds

methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
3,4-dihydro-2H-chromene;4-methylbenzenesulfonic acid
CID 86612270
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
5-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzofuran
CID 23543562
methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)
CID 159322206
2,3-dihydro-1-benzofuran;ethane;propane
CID 91022099
CID 163793293
CID 163793293
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
[2-(2,3-dihydro-1-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate
CID 102436964
2-(3,4-dihydro-2H-chromen-2-yl)ethyl 4-methylbenzenesulfonate
CID 14838443
chloromethylbenzene;methyl 4-methylbenzenesulfonate
CID 174804366

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzofuran;methyl 4-methylbenzenesulfonate?
The IUPAC name of 2,3-dihydro-1-benzofuran;methyl 4-methylbenzenesulfonate (CID 87756103) is 2,3-dihydro-1-benzofuran;methyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2,3-dihydro-1-benzofuran;methyl 4-methylbenzenesulfonate?
The canonical SMILES for 2,3-dihydro-1-benzofuran;methyl 4-methylbenzenesulfonate is COS(=O)(=O)c1ccc(C)cc1.c1ccc2c(c1)CCO2.
What is the InChIKey of 2,3-dihydro-1-benzofuran;methyl 4-methylbenzenesulfonate?
The InChIKey is XZMRRWSNNFHIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S.C8H8O/c1-7-3-5-8(6-4-7)12(9,10)11-2;1-2-4-8-7(3-1)5-6-9-8/h3-6H,1-2H3;1-4H,5-6H2.
What are the key properties of 2,3-dihydro-1-benzofuran;methyl 4-methylbenzenesulfonate?
2,3-dihydro-1-benzofuran;methyl 4-methylbenzenesulfonate has a molecular weight of 306.38 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzofuran;methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87756103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).