4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzenesulfinate

C24H18F2NO5S- — CID 91285826

IUPAC4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzenesulfinate
SMILESCc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(S(=O)[O-])cc1
InChIInChI=1S/C24H19F2NO5S/c1-14-2-6-17(27-22(14)15-3-7-18(8-4-15)33(29)30)13-21(28)23(10-11-23)16-5-9-19-20(12-16)32-24(25,26)31-19/h2-9,12H,10-11,13H2,1H3,(H,29,30)/p-1
InChIKeyIGTWHPSEMGSPQP-UHFFFAOYSA-M
MW470.47 g/mol
LogP4.46
Rot. Bonds6

About 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzenesulfinate

4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzenesulfinate (PubChem CID 91285826) has the molecular formula C24H18F2NO5S- and a molecular weight of 470.47 g/mol. Its IUPAC name is 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzenesulfinate.

Molecular Properties

Compound Name4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzenesulfinate
PubChem CID91285826
Molecular FormulaC24H18F2NO5S-
Molecular Weight470.47 g/mol
Exact Mass470.09
IUPAC Name4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzenesulfinate
SMILESCc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(S(=O)[O-])cc1
InChIInChI=1S/C24H19F2NO5S/c1-14-2-6-17(27-22(14)15-3-7-18(8-4-15)33(29)30)13-21(28)23(10-11-23)16-5-9-19-20(12-16)32-24(25,26)31-19/h2-9,12H,10-11,13H2,1H3,(H,29,30)/p-1
InChIKeyIGTWHPSEMGSPQP-UHFFFAOYSA-M
XLogP4.46
TPSA88.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzenesulfinate?
The IUPAC name of 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzenesulfinate (CID 91285826) is 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzenesulfinate.
What is the SMILES notation for 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzenesulfinate?
The canonical SMILES for 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzenesulfinate is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(S(=O)[O-])cc1.
What is the InChIKey of 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzenesulfinate?
The InChIKey is IGTWHPSEMGSPQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H19F2NO5S/c1-14-2-6-17(27-22(14)15-3-7-18(8-4-15)33(29)30)13-21(28)23(10-11-23)16-5-9-19-20(12-16)32-24(25,26)31-19/h2-9,12H,10-11,13H2,1H3,(H,29,30)/p-1.
What are the key properties of 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzenesulfinate?
4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzenesulfinate has a molecular weight of 470.47 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzenesulfinate is sourced from PubChem (CID 91285826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).