2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid

C11H14O6S — CID 159656752

IUPAC2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C(O)Cc1ccc2c(c1)CCO2
InChIInChI=1S/C10H10O3.CH4O3S/c11-10(12)6-7-1-2-9-8(5-7)3-4-13-9;1-5(2,3)4/h1-2,5H,3-4,6H2,(H,11,12);1H3,(H,2,3,4)
InChIKeyMSGVBCYZWHLTAP-UHFFFAOYSA-N
MW274.29 g/mol
LogP0.75
Rot. Bonds2

About 2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid

2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid (PubChem CID 159656752) has the molecular formula C11H14O6S and a molecular weight of 274.29 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid
PubChem CID159656752
Molecular FormulaC11H14O6S
Molecular Weight274.29 g/mol
Exact Mass274.05
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C(O)Cc1ccc2c(c1)CCO2
InChIInChI=1S/C10H10O3.CH4O3S/c11-10(12)6-7-1-2-9-8(5-7)3-4-13-9;1-5(2,3)4/h1-2,5H,3-4,6H2,(H,11,12);1H3,(H,2,3,4)
InChIKeyMSGVBCYZWHLTAP-UHFFFAOYSA-N
XLogP0.75
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 7130264
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(4-methylsulfonylphenyl)acetamide
CID 51311006
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)methanesulfonamide
CID 110787105
3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 115163484
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-2-methylbutanoic acid
CID 119199119
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]propanoic acid
CID 65446593
3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid
CID 43804240
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 119200149
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 110209996
2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid
CID 115141351
2-(2,3-dihydro-1-benzofuran-5-yl)-1-hydroxyethanesulfonic acid
CID 59816088
5-[2-(dimethylsulfamoylamino)ethyl]-2,3-dihydro-1-benzofuran
CID 110792417

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid (CID 159656752) is 2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid is CS(=O)(=O)O.O=C(O)Cc1ccc2c(c1)CCO2.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid?
The InChIKey is MSGVBCYZWHLTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3.CH4O3S/c11-10(12)6-7-1-2-9-8(5-7)3-4-13-9;1-5(2,3)4/h1-2,5H,3-4,6H2,(H,11,12);1H3,(H,2,3,4).
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid?
2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid has a molecular weight of 274.29 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid is sourced from PubChem (CID 159656752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).