(3,3-dimethyl-2-oxo-1-benzofuran-5-yl) 2-phenylethanesulfonate

C18H18O5S — CID 139779324

IUPAC(3,3-dimethyl-2-oxo-1-benzofuran-5-yl) 2-phenylethanesulfonate
SMILESCC1(C)C(=O)Oc2ccc(OS(=O)(=O)CCc3ccccc3)cc21
InChIInChI=1S/C18H18O5S/c1-18(2)15-12-14(8-9-16(15)22-17(18)19)23-24(20,21)11-10-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3
InChIKeyMKFLJNVUZQJEMR-UHFFFAOYSA-N
MW346.40 g/mol
LogP2.83
Rot. Bonds5

About (3,3-dimethyl-2-oxo-1-benzofuran-5-yl) 2-phenylethanesulfonate

(3,3-dimethyl-2-oxo-1-benzofuran-5-yl) 2-phenylethanesulfonate (PubChem CID 139779324) has the molecular formula C18H18O5S and a molecular weight of 346.40 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxo-1-benzofuran-5-yl) 2-phenylethanesulfonate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxo-1-benzofuran-5-yl) 2-phenylethanesulfonate
PubChem CID139779324
Molecular FormulaC18H18O5S
Molecular Weight346.40 g/mol
Exact Mass346.09
IUPAC Name(3,3-dimethyl-2-oxo-1-benzofuran-5-yl) 2-phenylethanesulfonate
SMILESCC1(C)C(=O)Oc2ccc(OS(=O)(=O)CCc3ccccc3)cc21
InChIInChI=1S/C18H18O5S/c1-18(2)15-12-14(8-9-16(15)22-17(18)19)23-24(20,21)11-10-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3
InChIKeyMKFLJNVUZQJEMR-UHFFFAOYSA-N
XLogP2.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxo-1-benzofuran-5-yl) 2-phenylethanesulfonate?
The IUPAC name of (3,3-dimethyl-2-oxo-1-benzofuran-5-yl) 2-phenylethanesulfonate (CID 139779324) is (3,3-dimethyl-2-oxo-1-benzofuran-5-yl) 2-phenylethanesulfonate.
What is the SMILES notation for (3,3-dimethyl-2-oxo-1-benzofuran-5-yl) 2-phenylethanesulfonate?
The canonical SMILES for (3,3-dimethyl-2-oxo-1-benzofuran-5-yl) 2-phenylethanesulfonate is CC1(C)C(=O)Oc2ccc(OS(=O)(=O)CCc3ccccc3)cc21.
What is the InChIKey of (3,3-dimethyl-2-oxo-1-benzofuran-5-yl) 2-phenylethanesulfonate?
The InChIKey is MKFLJNVUZQJEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5S/c1-18(2)15-12-14(8-9-16(15)22-17(18)19)23-24(20,21)11-10-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3.
What are the key properties of (3,3-dimethyl-2-oxo-1-benzofuran-5-yl) 2-phenylethanesulfonate?
(3,3-dimethyl-2-oxo-1-benzofuran-5-yl) 2-phenylethanesulfonate has a molecular weight of 346.40 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxo-1-benzofuran-5-yl) 2-phenylethanesulfonate is sourced from PubChem (CID 139779324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).