2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate

C11H11F2O10S- — CID 140639447

IUPAC2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESCC1(C)OC2OC3C(OC(=O)C(F)(F)S(=O)(=O)[O-])C(=O)OC3C2O1
InChIInChI=1S/C11H12F2O10S/c1-10(2)22-6-4-3(20-8(6)23-10)5(7(14)19-4)21-9(15)11(12,13)24(16,17)18/h3-6,8H,1-2H3,(H,16,17,18)/p-1
InChIKeyNYMQPRQQWUYSFZ-UHFFFAOYSA-M
MW373.26 g/mol
LogP-1.16
Rot. Bonds3

About 2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate

2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 140639447) has the molecular formula C11H11F2O10S- and a molecular weight of 373.26 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate
PubChem CID140639447
Molecular FormulaC11H11F2O10S-
Molecular Weight373.26 g/mol
Exact Mass373.00
IUPAC Name2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESCC1(C)OC2OC3C(OC(=O)C(F)(F)S(=O)(=O)[O-])C(=O)OC3C2O1
InChIInChI=1S/C11H12F2O10S/c1-10(2)22-6-4-3(20-8(6)23-10)5(7(14)19-4)21-9(15)11(12,13)24(16,17)18/h3-6,8H,1-2H3,(H,16,17,18)/p-1
InChIKeyNYMQPRQQWUYSFZ-UHFFFAOYSA-M
XLogP-1.16
TPSA137.49 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.26
LogP ≤ 5-1.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate with MolForge

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Related Compounds

(1S,2R,6R,8S,9R)-4,4-dimethyl-9-(trifluoromethoxy)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 138980615
(10-Oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 58021682
(10-Oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-difluoropropanoate
CID 71263568
1,1-Difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl)oxyethanesulfonic acid
CID 88902110
Methyl 2-(6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(trifluoromethylsulfonyloxy)acetate
CID 89347742
2-[(4,4-Dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 117624574
[(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-difluoropropanoate
CID 118566847
1,1-difluoro-2-[[(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]-2-oxoethanesulfonic acid
CID 118569884
(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl) N-(trifluoromethylsulfonyl)sulfamate
CID 122661202
1,1-Difluoro-2-(9-hydroxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid
CID 130375783
1,1-Difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxyethanesulfonic acid
CID 130375784
2-[(2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 140639461

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate (CID 140639447) is 2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate is CC1(C)OC2OC3C(OC(=O)C(F)(F)S(=O)(=O)[O-])C(=O)OC3C2O1.
What is the InChIKey of 2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is NYMQPRQQWUYSFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12F2O10S/c1-10(2)22-6-4-3(20-8(6)23-10)5(7(14)19-4)21-9(15)11(12,13)24(16,17)18/h3-6,8H,1-2H3,(H,16,17,18)/p-1.
What are the key properties of 2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate?
2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 373.26 g/mol, XLogP of -1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 140639447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).