2-[difluoromethylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid

C7H11F2NO6S2 — CID 54925505

IUPAC2-[difluoromethylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESO=C(O)CN(C1CCS(=O)(=O)C1)S(=O)(=O)C(F)F
InChIInChI=1S/C7H11F2NO6S2/c8-7(9)18(15,16)10(3-6(11)12)5-1-2-17(13,14)4-5/h5,7H,1-4H2,(H,11,12)
InChIKeyVEFGDIGOTAKYMR-UHFFFAOYSA-N
MW307.30 g/mol
LogP-0.89
Rot. Bonds5

About 2-[difluoromethylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid

2-[difluoromethylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 54925505) has the molecular formula C7H11F2NO6S2 and a molecular weight of 307.30 g/mol. Its IUPAC name is 2-[difluoromethylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[difluoromethylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID54925505
Molecular FormulaC7H11F2NO6S2
Molecular Weight307.30 g/mol
Exact Mass307.00
IUPAC Name2-[difluoromethylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESO=C(O)CN(C1CCS(=O)(=O)C1)S(=O)(=O)C(F)F
InChIInChI=1S/C7H11F2NO6S2/c8-7(9)18(15,16)10(3-6(11)12)5-1-2-17(13,14)4-5/h5,7H,1-4H2,(H,11,12)
InChIKeyVEFGDIGOTAKYMR-UHFFFAOYSA-N
XLogP-0.89
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoromethylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[difluoromethylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 54925505) is 2-[difluoromethylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[difluoromethylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[difluoromethylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is O=C(O)CN(C1CCS(=O)(=O)C1)S(=O)(=O)C(F)F.
What is the InChIKey of 2-[difluoromethylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is VEFGDIGOTAKYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO6S2/c8-7(9)18(15,16)10(3-6(11)12)5-1-2-17(13,14)4-5/h5,7H,1-4H2,(H,11,12).
What are the key properties of 2-[difluoromethylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[difluoromethylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 307.30 g/mol, XLogP of -0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoromethylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 54925505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).