[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (R)-4-(trifluoromethyl)benzenesulfinate

C19H23F3O7S — CID 138563740

IUPAC[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (R)-4-(trifluoromethyl)benzenesulfinate
SMILESCC1(C)OC2OC([C@H]3COC(C)(C)O3)C(O[S@@](=O)c3ccc(C(F)(F)F)cc3)C2O1
InChIInChI=1S/C19H23F3O7S/c1-17(2)24-9-12(26-17)13-14(15-16(25-13)28-18(3,4)27-15)29-30(23)11-7-5-10(6-8-11)19(20,21)22/h5-8,12-16H,9H2,1-4H3/t12-,13?,14?,15?,16?,30-/m1/s1
InChIKeyCSYNCZAJYCOJHK-ZPVHDDNESA-N
MW452.45 g/mol
LogP3.14
Rot. Bonds4

About [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (R)-4-(trifluoromethyl)benzenesulfinate

[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (R)-4-(trifluoromethyl)benzenesulfinate (PubChem CID 138563740) has the molecular formula C19H23F3O7S and a molecular weight of 452.45 g/mol. Its IUPAC name is [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (R)-4-(trifluoromethyl)benzenesulfinate.

Molecular Properties

Compound Name[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (R)-4-(trifluoromethyl)benzenesulfinate
PubChem CID138563740
Molecular FormulaC19H23F3O7S
Molecular Weight452.45 g/mol
Exact Mass452.11
IUPAC Name[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (R)-4-(trifluoromethyl)benzenesulfinate
SMILESCC1(C)OC2OC([C@H]3COC(C)(C)O3)C(O[S@@](=O)c3ccc(C(F)(F)F)cc3)C2O1
InChIInChI=1S/C19H23F3O7S/c1-17(2)24-9-12(26-17)13-14(15-16(25-13)28-18(3,4)27-15)29-30(23)11-7-5-10(6-8-11)19(20,21)22/h5-8,12-16H,9H2,1-4H3/t12-,13?,14?,15?,16?,30-/m1/s1
InChIKeyCSYNCZAJYCOJHK-ZPVHDDNESA-N
XLogP3.14
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (R)-4-(trifluoromethyl)benzenesulfinate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (R)-4-(trifluoromethyl)benzenesulfinate?
The IUPAC name of [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (R)-4-(trifluoromethyl)benzenesulfinate (CID 138563740) is [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (R)-4-(trifluoromethyl)benzenesulfinate.
What is the SMILES notation for [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (R)-4-(trifluoromethyl)benzenesulfinate?
The canonical SMILES for [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (R)-4-(trifluoromethyl)benzenesulfinate is CC1(C)OC2OC([C@H]3COC(C)(C)O3)C(O[S@@](=O)c3ccc(C(F)(F)F)cc3)C2O1.
What is the InChIKey of [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (R)-4-(trifluoromethyl)benzenesulfinate?
The InChIKey is CSYNCZAJYCOJHK-ZPVHDDNESA-N. The full InChI is InChI=1S/C19H23F3O7S/c1-17(2)24-9-12(26-17)13-14(15-16(25-13)28-18(3,4)27-15)29-30(23)11-7-5-10(6-8-11)19(20,21)22/h5-8,12-16H,9H2,1-4H3/t12-,13?,14?,15?,16?,30-/m1/s1.
What are the key properties of [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (R)-4-(trifluoromethyl)benzenesulfinate?
[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (R)-4-(trifluoromethyl)benzenesulfinate has a molecular weight of 452.45 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (R)-4-(trifluoromethyl)benzenesulfinate is sourced from PubChem (CID 138563740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).