2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]ethylcarbamic acid

C11H13F2NO5S — CID 54111128

IUPAC2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]ethylcarbamic acid
SMILESO=C(O)NCCS(=O)(=O)Cc1ccccc1OC(F)F
InChIInChI=1S/C11H13F2NO5S/c12-10(13)19-9-4-2-1-3-8(9)7-20(17,18)6-5-14-11(15)16/h1-4,10,14H,5-7H2,(H,15,16)
InChIKeyNHDWMDCIZCLUFV-UHFFFAOYSA-N
MW309.29 g/mol
LogP1.47
Rot. Bonds7

About 2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]ethylcarbamic acid

2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]ethylcarbamic acid (PubChem CID 54111128) has the molecular formula C11H13F2NO5S and a molecular weight of 309.29 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]ethylcarbamic acid
PubChem CID54111128
Molecular FormulaC11H13F2NO5S
Molecular Weight309.29 g/mol
Exact Mass309.05
IUPAC Name2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]ethylcarbamic acid
SMILESO=C(O)NCCS(=O)(=O)Cc1ccccc1OC(F)F
InChIInChI=1S/C11H13F2NO5S/c12-10(13)19-9-4-2-1-3-8(9)7-20(17,18)6-5-14-11(15)16/h1-4,10,14H,5-7H2,(H,15,16)
InChIKeyNHDWMDCIZCLUFV-UHFFFAOYSA-N
XLogP1.47
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]ethylcarbamic acid?
The IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]ethylcarbamic acid (CID 54111128) is 2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]ethylcarbamic acid.
What is the SMILES notation for 2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]ethylcarbamic acid?
The canonical SMILES for 2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]ethylcarbamic acid is O=C(O)NCCS(=O)(=O)Cc1ccccc1OC(F)F.
What is the InChIKey of 2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]ethylcarbamic acid?
The InChIKey is NHDWMDCIZCLUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO5S/c12-10(13)19-9-4-2-1-3-8(9)7-20(17,18)6-5-14-11(15)16/h1-4,10,14H,5-7H2,(H,15,16).
What are the key properties of 2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]ethylcarbamic acid?
2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]ethylcarbamic acid has a molecular weight of 309.29 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]ethylcarbamic acid is sourced from PubChem (CID 54111128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).