(1,1-dioxothiolan-3-yl) N-amino-N-[bis(2,2,2-trifluoroethoxy)phosphoryl]carbamate

C9H13F6N2O7PS — CID 167046449

IUPAC(1,1-dioxothiolan-3-yl) N-amino-N-[bis(2,2,2-trifluoroethoxy)phosphoryl]carbamate
SMILESNN(C(=O)OC1CCS(=O)(=O)C1)P(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C9H13F6N2O7PS/c10-8(11,12)4-22-25(19,23-5-9(13,14)15)17(16)7(18)24-6-1-2-26(20,21)3-6/h6H,1-5,16H2
InChIKeySGNBJDYCASBVTJ-UHFFFAOYSA-N
MW438.24 g/mol
LogP1.75
Rot. Bonds6

About (1,1-dioxothiolan-3-yl) N-amino-N-[bis(2,2,2-trifluoroethoxy)phosphoryl]carbamate

(1,1-dioxothiolan-3-yl) N-amino-N-[bis(2,2,2-trifluoroethoxy)phosphoryl]carbamate (PubChem CID 167046449) has the molecular formula C9H13F6N2O7PS and a molecular weight of 438.24 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl) N-amino-N-[bis(2,2,2-trifluoroethoxy)phosphoryl]carbamate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl) N-amino-N-[bis(2,2,2-trifluoroethoxy)phosphoryl]carbamate
PubChem CID167046449
Molecular FormulaC9H13F6N2O7PS
Molecular Weight438.24 g/mol
Exact Mass438.01
IUPAC Name(1,1-dioxothiolan-3-yl) N-amino-N-[bis(2,2,2-trifluoroethoxy)phosphoryl]carbamate
SMILESNN(C(=O)OC1CCS(=O)(=O)C1)P(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C9H13F6N2O7PS/c10-8(11,12)4-22-25(19,23-5-9(13,14)15)17(16)7(18)24-6-1-2-26(20,21)3-6/h6H,1-5,16H2
InChIKeySGNBJDYCASBVTJ-UHFFFAOYSA-N
XLogP1.75
TPSA125.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.24
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(1,1-dioxothiolan-3-yl) N-amino-N-dimethoxyphosphorylcarbamate
CID 167046451
(1,1-dioxothiolan-3-yl) N-amino-N-methylsulfonylcarbamate
CID 167046402
(1,1-dioxothiolan-3-yl) N-amino-N-ethenylsulfonylcarbamate
CID 167046399
bis(1,1-dioxothiolan-3-yl) carbonate
CID 2835679
(1,1-dioxothiolan-3-yl) prop-2-enoate
CID 54012913
4-(1,1-dioxothiolan-3-yl)oxy-3-(trifluoromethyl)benzoic acid
CID 63320702
2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propanoic acid
CID 106705354
(1,1-dioxothiolan-3-yl) formate
CID 90943234
(1,1-dioxothiolan-3-yl) N-(4-fluorobenzoyl)carbamate
CID 4637284
2,2,2-trifluoroethyl N-(1,1-dioxothian-4-yl)carbamate
CID 65173289
2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropanoyl)amino]acetic acid
CID 60843993
3-but-2-en-2-yloxythiolane 1,1-dioxide
CID 70631356

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl) N-amino-N-[bis(2,2,2-trifluoroethoxy)phosphoryl]carbamate?
The IUPAC name of (1,1-dioxothiolan-3-yl) N-amino-N-[bis(2,2,2-trifluoroethoxy)phosphoryl]carbamate (CID 167046449) is (1,1-dioxothiolan-3-yl) N-amino-N-[bis(2,2,2-trifluoroethoxy)phosphoryl]carbamate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl) N-amino-N-[bis(2,2,2-trifluoroethoxy)phosphoryl]carbamate?
The canonical SMILES for (1,1-dioxothiolan-3-yl) N-amino-N-[bis(2,2,2-trifluoroethoxy)phosphoryl]carbamate is NN(C(=O)OC1CCS(=O)(=O)C1)P(=O)(OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of (1,1-dioxothiolan-3-yl) N-amino-N-[bis(2,2,2-trifluoroethoxy)phosphoryl]carbamate?
The InChIKey is SGNBJDYCASBVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F6N2O7PS/c10-8(11,12)4-22-25(19,23-5-9(13,14)15)17(16)7(18)24-6-1-2-26(20,21)3-6/h6H,1-5,16H2.
What are the key properties of (1,1-dioxothiolan-3-yl) N-amino-N-[bis(2,2,2-trifluoroethoxy)phosphoryl]carbamate?
(1,1-dioxothiolan-3-yl) N-amino-N-[bis(2,2,2-trifluoroethoxy)phosphoryl]carbamate has a molecular weight of 438.24 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl) N-amino-N-[bis(2,2,2-trifluoroethoxy)phosphoryl]carbamate is sourced from PubChem (CID 167046449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).