1,1,2,2-tetrafluoro-5-[(3-hydroxy-1-adamantyl)methoxy]-5-oxopentane-1-sulfonate

C16H21F4O6S- — CID 140639452

IUPAC1,1,2,2-tetrafluoro-5-[(3-hydroxy-1-adamantyl)methoxy]-5-oxopentane-1-sulfonate
SMILESO=C(CCC(F)(F)C(F)(F)S(=O)(=O)[O-])OCC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C16H22F4O6S/c17-15(18,16(19,20)27(23,24)25)2-1-12(21)26-9-13-4-10-3-11(5-13)7-14(22,6-10)8-13/h10-11,22H,1-9H2,(H,23,24,25)/p-1
InChIKeyYIOIYVLRNGWENI-UHFFFAOYSA-M
MW417.40 g/mol
LogP2.41
Rot. Bonds7

About 1,1,2,2-tetrafluoro-5-[(3-hydroxy-1-adamantyl)methoxy]-5-oxopentane-1-sulfonate

1,1,2,2-tetrafluoro-5-[(3-hydroxy-1-adamantyl)methoxy]-5-oxopentane-1-sulfonate (PubChem CID 140639452) has the molecular formula C16H21F4O6S- and a molecular weight of 417.40 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-5-[(3-hydroxy-1-adamantyl)methoxy]-5-oxopentane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-5-[(3-hydroxy-1-adamantyl)methoxy]-5-oxopentane-1-sulfonate
PubChem CID140639452
Molecular FormulaC16H21F4O6S-
Molecular Weight417.40 g/mol
Exact Mass417.10
IUPAC Name1,1,2,2-tetrafluoro-5-[(3-hydroxy-1-adamantyl)methoxy]-5-oxopentane-1-sulfonate
SMILESO=C(CCC(F)(F)C(F)(F)S(=O)(=O)[O-])OCC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C16H22F4O6S/c17-15(18,16(19,20)27(23,24)25)2-1-12(21)26-9-13-4-10-3-11(5-13)7-14(22,6-10)8-13/h10-11,22H,1-9H2,(H,23,24,25)/p-1
InChIKeyYIOIYVLRNGWENI-UHFFFAOYSA-M
XLogP2.41
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate
CID 102054937
sodium 1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
CID 86678053
(3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-methoxysulfonylacetate
CID 118358659
(3-hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59229019
(3-hydroxy-1-adamantyl)methyl 4-(2,2-difluoropropanoyloxy)-3-oxobutanoate
CID 69474536
difluoro-[(3-hydroxy-1-adamantyl)methoxy]methanesulfonic acid
CID 123877041
4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;tris((4-hydroxyphenyl)-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
CID 159119035
1,1,2,2-tetrafluoro-4-[3-(1-hydroxycyclopentyl)adamantane-1-carbonyl]oxybutane-1-sulfonate
CID 162503954
1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 88879176
sodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate
CID 59185153
(4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(3-hydroxy-1-adamantyl)butoxy]ethanesulfonate
CID 159315142
(3-hydroxy-1-adamantyl)methyl 2-iodo-2-methylbutanoate
CID 129121521

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-5-[(3-hydroxy-1-adamantyl)methoxy]-5-oxopentane-1-sulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-5-[(3-hydroxy-1-adamantyl)methoxy]-5-oxopentane-1-sulfonate (CID 140639452) is 1,1,2,2-tetrafluoro-5-[(3-hydroxy-1-adamantyl)methoxy]-5-oxopentane-1-sulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-5-[(3-hydroxy-1-adamantyl)methoxy]-5-oxopentane-1-sulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-5-[(3-hydroxy-1-adamantyl)methoxy]-5-oxopentane-1-sulfonate is O=C(CCC(F)(F)C(F)(F)S(=O)(=O)[O-])OCC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 1,1,2,2-tetrafluoro-5-[(3-hydroxy-1-adamantyl)methoxy]-5-oxopentane-1-sulfonate?
The InChIKey is YIOIYVLRNGWENI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22F4O6S/c17-15(18,16(19,20)27(23,24)25)2-1-12(21)26-9-13-4-10-3-11(5-13)7-14(22,6-10)8-13/h10-11,22H,1-9H2,(H,23,24,25)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-5-[(3-hydroxy-1-adamantyl)methoxy]-5-oxopentane-1-sulfonate?
1,1,2,2-tetrafluoro-5-[(3-hydroxy-1-adamantyl)methoxy]-5-oxopentane-1-sulfonate has a molecular weight of 417.40 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-5-[(3-hydroxy-1-adamantyl)methoxy]-5-oxopentane-1-sulfonate is sourced from PubChem (CID 140639452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).