methyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate

C18H14F2O5S — CID 102436436

IUPACmethyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate
SMILESCOC(=O)C1(C(F)(F)S(=O)(=O)c2ccccc2)Cc2ccccc2C1=O
InChIInChI=1S/C18H14F2O5S/c1-25-16(22)17(11-12-7-5-6-10-14(12)15(17)21)18(19,20)26(23,24)13-8-3-2-4-9-13/h2-10H,11H2,1H3
InChIKeyUCHVBNIZUDCKEC-UHFFFAOYSA-N
MW380.37 g/mol
LogP2.65
Rot. Bonds4

About methyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate

methyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate (PubChem CID 102436436) has the molecular formula C18H14F2O5S and a molecular weight of 380.37 g/mol. Its IUPAC name is methyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate
PubChem CID102436436
Molecular FormulaC18H14F2O5S
Molecular Weight380.37 g/mol
Exact Mass380.05
IUPAC Namemethyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate
SMILESCOC(=O)C1(C(F)(F)S(=O)(=O)c2ccccc2)Cc2ccccc2C1=O
InChIInChI=1S/C18H14F2O5S/c1-25-16(22)17(11-12-7-5-6-10-14(12)15(17)21)18(19,20)26(23,24)13-8-3-2-4-9-13/h2-10H,11H2,1H3
InChIKeyUCHVBNIZUDCKEC-UHFFFAOYSA-N
XLogP2.65
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of methyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate (CID 102436436) is methyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for methyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for methyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate is COC(=O)C1(C(F)(F)S(=O)(=O)c2ccccc2)Cc2ccccc2C1=O.
What is the InChIKey of methyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate?
The InChIKey is UCHVBNIZUDCKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2O5S/c1-25-16(22)17(11-12-7-5-6-10-14(12)15(17)21)18(19,20)26(23,24)13-8-3-2-4-9-13/h2-10H,11H2,1H3.
What are the key properties of methyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate?
methyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate has a molecular weight of 380.37 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 102436436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).