2,5-difluoro-1-methoxycarbonyl-3-[3-propylsulfonylpropyl(sulfinato)amino]benzene

C14H18F2NO6S2- — CID 66841112

IUPAC2,5-difluoro-1-methoxycarbonyl-3-[3-propylsulfonylpropyl(sulfinato)amino]benzene
SMILESCCCS(=O)(=O)CCCN(c1cc(F)cc(C(=O)OC)c1F)S(=O)[O-]
InChIInChI=1S/C14H19F2NO6S2/c1-3-6-25(21,22)7-4-5-17(24(19)20)12-9-10(15)8-11(13(12)16)14(18)23-2/h8-9H,3-7H2,1-2H3,(H,19,20)/p-1
InChIKeyXEPARZRGVQJNEX-UHFFFAOYSA-M
MW398.43 g/mol
LogP1.57
Rot. Bonds9

About 2,5-difluoro-1-methoxycarbonyl-3-[3-propylsulfonylpropyl(sulfinato)amino]benzene

2,5-difluoro-1-methoxycarbonyl-3-[3-propylsulfonylpropyl(sulfinato)amino]benzene (PubChem CID 66841112) has the molecular formula C14H18F2NO6S2- and a molecular weight of 398.43 g/mol. Its IUPAC name is 2,5-difluoro-1-methoxycarbonyl-3-[3-propylsulfonylpropyl(sulfinato)amino]benzene.

Molecular Properties

Compound Name2,5-difluoro-1-methoxycarbonyl-3-[3-propylsulfonylpropyl(sulfinato)amino]benzene
PubChem CID66841112
Molecular FormulaC14H18F2NO6S2-
Molecular Weight398.43 g/mol
Exact Mass398.05
IUPAC Name2,5-difluoro-1-methoxycarbonyl-3-[3-propylsulfonylpropyl(sulfinato)amino]benzene
SMILESCCCS(=O)(=O)CCCN(c1cc(F)cc(C(=O)OC)c1F)S(=O)[O-]
InChIInChI=1S/C14H19F2NO6S2/c1-3-6-25(21,22)7-4-5-17(24(19)20)12-9-10(15)8-11(13(12)16)14(18)23-2/h8-9H,3-7H2,1-2H3,(H,19,20)/p-1
InChIKeyXEPARZRGVQJNEX-UHFFFAOYSA-M
XLogP1.57
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 51.57
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 2,5-difluoro-1-methoxycarbonyl-3-[3-propylsulfonylpropyl(sulfinato)amino]benzene?
The IUPAC name of 2,5-difluoro-1-methoxycarbonyl-3-[3-propylsulfonylpropyl(sulfinato)amino]benzene (CID 66841112) is 2,5-difluoro-1-methoxycarbonyl-3-[3-propylsulfonylpropyl(sulfinato)amino]benzene.
What is the SMILES notation for 2,5-difluoro-1-methoxycarbonyl-3-[3-propylsulfonylpropyl(sulfinato)amino]benzene?
The canonical SMILES for 2,5-difluoro-1-methoxycarbonyl-3-[3-propylsulfonylpropyl(sulfinato)amino]benzene is CCCS(=O)(=O)CCCN(c1cc(F)cc(C(=O)OC)c1F)S(=O)[O-].
What is the InChIKey of 2,5-difluoro-1-methoxycarbonyl-3-[3-propylsulfonylpropyl(sulfinato)amino]benzene?
The InChIKey is XEPARZRGVQJNEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19F2NO6S2/c1-3-6-25(21,22)7-4-5-17(24(19)20)12-9-10(15)8-11(13(12)16)14(18)23-2/h8-9H,3-7H2,1-2H3,(H,19,20)/p-1.
What are the key properties of 2,5-difluoro-1-methoxycarbonyl-3-[3-propylsulfonylpropyl(sulfinato)amino]benzene?
2,5-difluoro-1-methoxycarbonyl-3-[3-propylsulfonylpropyl(sulfinato)amino]benzene has a molecular weight of 398.43 g/mol, XLogP of 1.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-1-methoxycarbonyl-3-[3-propylsulfonylpropyl(sulfinato)amino]benzene is sourced from PubChem (CID 66841112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).