lithium 2-[sulfinato(trifluoromethyl)carbamoyl]oxypropane

C5H7F3LiNO4S — CID 165129206

IUPAClithium 2-[sulfinato(trifluoromethyl)carbamoyl]oxypropane
SMILESCC(C)OC(=O)N(S(=O)[O-])C(F)(F)F.[Li+]
InChIInChI=1S/C5H8F3NO4S.Li/c1-3(2)13-4(10)9(14(11)12)5(6,7)8;/h3H,1-2H3,(H,11,12);/q;+1/p-1
InChIKeyNEQVETZGXMJBCO-UHFFFAOYSA-M
MW241.12 g/mol
LogP-1.85
Rot. Bonds2

About lithium 2-[sulfinato(trifluoromethyl)carbamoyl]oxypropane

lithium 2-[sulfinato(trifluoromethyl)carbamoyl]oxypropane (PubChem CID 165129206) has the molecular formula C5H7F3LiNO4S and a molecular weight of 241.12 g/mol. Its IUPAC name is lithium 2-[sulfinato(trifluoromethyl)carbamoyl]oxypropane.

Molecular Properties

Compound Namelithium 2-[sulfinato(trifluoromethyl)carbamoyl]oxypropane
PubChem CID165129206
Molecular FormulaC5H7F3LiNO4S
Molecular Weight241.12 g/mol
Exact Mass241.02
IUPAC Namelithium 2-[sulfinato(trifluoromethyl)carbamoyl]oxypropane
SMILESCC(C)OC(=O)N(S(=O)[O-])C(F)(F)F.[Li+]
InChIInChI=1S/C5H8F3NO4S.Li/c1-3(2)13-4(10)9(14(11)12)5(6,7)8;/h3H,1-2H3,(H,11,12);/q;+1/p-1
InChIKeyNEQVETZGXMJBCO-UHFFFAOYSA-M
XLogP-1.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.12
LogP ≤ 5-1.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[carbamoyl(sulfinato)amino]-trifluoromethane
CID 123473839
propan-2-yl N,N-difluorocarbamate
CID 536200
propan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate
CID 158265536
propan-2-yl 2-chloro-2,2-difluoroacetate
CID 14008863
propan-2-yl 2,2-difluoro-2-iodoacetate
CID 4738502
propan-2-yl 3,3,3-trifluoro-2-methylpropanoate
CID 13183702
2-[sulfino(trifluoromethyl)amino]propane
CID 57055946
dipropan-2-yl 2,2-difluorobutanedioate
CID 146671744
propan-2-yl N-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]carbamate
CID 59502369
1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(trifluoromethyl)propanedioate
CID 156762008
propan-2-yl N-(4-fluorophenyl)sulfonyl-N-(propan-2-yloxycarbonylamino)carbamate
CID 132501061
2-[methyl(propan-2-yloxycarbonyl)amino]propanoic acid
CID 62627138

Frequently Asked Questions

What is the IUPAC name of lithium 2-[sulfinato(trifluoromethyl)carbamoyl]oxypropane?
The IUPAC name of lithium 2-[sulfinato(trifluoromethyl)carbamoyl]oxypropane (CID 165129206) is lithium 2-[sulfinato(trifluoromethyl)carbamoyl]oxypropane.
What is the SMILES notation for lithium 2-[sulfinato(trifluoromethyl)carbamoyl]oxypropane?
The canonical SMILES for lithium 2-[sulfinato(trifluoromethyl)carbamoyl]oxypropane is CC(C)OC(=O)N(S(=O)[O-])C(F)(F)F.[Li+].
What is the InChIKey of lithium 2-[sulfinato(trifluoromethyl)carbamoyl]oxypropane?
The InChIKey is NEQVETZGXMJBCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8F3NO4S.Li/c1-3(2)13-4(10)9(14(11)12)5(6,7)8;/h3H,1-2H3,(H,11,12);/q;+1/p-1.
What are the key properties of lithium 2-[sulfinato(trifluoromethyl)carbamoyl]oxypropane?
lithium 2-[sulfinato(trifluoromethyl)carbamoyl]oxypropane has a molecular weight of 241.12 g/mol, XLogP of -1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[sulfinato(trifluoromethyl)carbamoyl]oxypropane is sourced from PubChem (CID 165129206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).