1,1-difluoro-2-[2-[[3-(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-[[5-(3-hydroxypentan-3-yl)-2-adamantyl]oxy]acetyl]oxypropane-1-sulfonate

C40H62F4O14S2-2 — CID 163783020

IUPAC1,1-difluoro-2-[2-[[3-(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-[[5-(3-hydroxypentan-3-yl)-2-adamantyl]oxy]acetyl]oxypropane-1-sulfonate
SMILESCCC(O)(CC)C12CC3CC(C1)C(OCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])C(C3)C2.CCC(O)(CC)C12CC3CC(CC(OCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C1)C2
InChIInChI=1S/2C20H32F2O7S/c1-4-19(24,5-2)17-7-14-6-15(8-17)10-18(9-14,12-17)28-11-16(23)29-13(3)20(21,22)30(25,26)27;1-4-19(24,5-2)18-8-13-6-14(9-18)17(15(7-13)10-18)28-11-16(23)29-12(3)20(21,22)30(25,26)27/h13-15,24H,4-12H2,1-3H3,(H,25,26,27);12-15,17,24H,4-11H2,1-3H3,(H,25,26,27)/p-2
InChIKeyMQFDWFHDQQSGCD-UHFFFAOYSA-L
MW907.05 g/mol
LogP5.78
Rot. Bonds18

About 1,1-difluoro-2-[2-[[3-(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-[[5-(3-hydroxypentan-3-yl)-2-adamantyl]oxy]acetyl]oxypropane-1-sulfonate

1,1-difluoro-2-[2-[[3-(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-[[5-(3-hydroxypentan-3-yl)-2-adamantyl]oxy]acetyl]oxypropane-1-sulfonate (PubChem CID 163783020) has the molecular formula C40H62F4O14S2-2 and a molecular weight of 907.05 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-[[3-(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-[[5-(3-hydroxypentan-3-yl)-2-adamantyl]oxy]acetyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[2-[[3-(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-[[5-(3-hydroxypentan-3-yl)-2-adamantyl]oxy]acetyl]oxypropane-1-sulfonate
PubChem CID163783020
Molecular FormulaC40H62F4O14S2-2
Molecular Weight907.05 g/mol
Exact Mass906.35
IUPAC Name1,1-difluoro-2-[2-[[3-(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-[[5-(3-hydroxypentan-3-yl)-2-adamantyl]oxy]acetyl]oxypropane-1-sulfonate
SMILESCCC(O)(CC)C12CC3CC(C1)C(OCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])C(C3)C2.CCC(O)(CC)C12CC3CC(CC(OCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C1)C2
InChIInChI=1S/2C20H32F2O7S/c1-4-19(24,5-2)17-7-14-6-15(8-17)10-18(9-14,12-17)28-11-16(23)29-13(3)20(21,22)30(25,26)27;1-4-19(24,5-2)18-8-13-6-14(9-18)17(15(7-13)10-18)28-11-16(23)29-12(3)20(21,22)30(25,26)27/h13-15,24H,4-12H2,1-3H3,(H,25,26,27);12-15,17,24H,4-11H2,1-3H3,(H,25,26,27)/p-2
InChIKeyMQFDWFHDQQSGCD-UHFFFAOYSA-L
XLogP5.78
TPSA225.92 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.05
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-[[3-(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-[[5-(3-hydroxypentan-3-yl)-2-adamantyl]oxy]acetyl]oxypropane-1-sulfonate?
The IUPAC name of 1,1-difluoro-2-[2-[[3-(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-[[5-(3-hydroxypentan-3-yl)-2-adamantyl]oxy]acetyl]oxypropane-1-sulfonate (CID 163783020) is 1,1-difluoro-2-[2-[[3-(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-[[5-(3-hydroxypentan-3-yl)-2-adamantyl]oxy]acetyl]oxypropane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-2-[2-[[3-(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-[[5-(3-hydroxypentan-3-yl)-2-adamantyl]oxy]acetyl]oxypropane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-2-[2-[[3-(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-[[5-(3-hydroxypentan-3-yl)-2-adamantyl]oxy]acetyl]oxypropane-1-sulfonate is CCC(O)(CC)C12CC3CC(C1)C(OCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])C(C3)C2.CCC(O)(CC)C12CC3CC(CC(OCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C1)C2.
What is the InChIKey of 1,1-difluoro-2-[2-[[3-(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-[[5-(3-hydroxypentan-3-yl)-2-adamantyl]oxy]acetyl]oxypropane-1-sulfonate?
The InChIKey is MQFDWFHDQQSGCD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H32F2O7S/c1-4-19(24,5-2)17-7-14-6-15(8-17)10-18(9-14,12-17)28-11-16(23)29-13(3)20(21,22)30(25,26)27;1-4-19(24,5-2)18-8-13-6-14(9-18)17(15(7-13)10-18)28-11-16(23)29-12(3)20(21,22)30(25,26)27/h13-15,24H,4-12H2,1-3H3,(H,25,26,27);12-15,17,24H,4-11H2,1-3H3,(H,25,26,27)/p-2.
What are the key properties of 1,1-difluoro-2-[2-[[3-(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-[[5-(3-hydroxypentan-3-yl)-2-adamantyl]oxy]acetyl]oxypropane-1-sulfonate?
1,1-difluoro-2-[2-[[3-(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-[[5-(3-hydroxypentan-3-yl)-2-adamantyl]oxy]acetyl]oxypropane-1-sulfonate has a molecular weight of 907.05 g/mol, XLogP of 5.78, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-[[3-(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-[[5-(3-hydroxypentan-3-yl)-2-adamantyl]oxy]acetyl]oxypropane-1-sulfonate is sourced from PubChem (CID 163783020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).