2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate

C14H18F3O5S- — CID 58283188

IUPAC2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate
SMILESO=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H19F3O5S/c15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13/h8-11H,1-7H2,(H,19,20,21)/p-1
InChIKeyRXVAHJMRMJXSQP-UHFFFAOYSA-M
MW355.35 g/mol
LogP2.22
Rot. Bonds4

About 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate

2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate (PubChem CID 58283188) has the molecular formula C14H18F3O5S- and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate
PubChem CID58283188
Molecular FormulaC14H18F3O5S-
Molecular Weight355.35 g/mol
Exact Mass355.08
IUPAC Name2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate
SMILESO=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H19F3O5S/c15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13/h8-11H,1-7H2,(H,19,20,21)/p-1
InChIKeyRXVAHJMRMJXSQP-UHFFFAOYSA-M
XLogP2.22
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);barium(2+)
CID 140909729
3-(adamantane-1-carbonyloxy)-2,2,4,4,4-pentafluorobutane-1-sulfonic acid
CID 118861847
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 58133236
2-(adamantane-1-carbonyloxy)-1,1-difluoro-2-oxoethanesulfonate
CID 58581901
2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 162262655
sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 164579752
5,6-bis(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonic acid
CID 89285717
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) adamantane-1,3-dicarboxylate
CID 146607098
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 161498247
[2-(adamantane-1-carbonyloxy)-3-(2,2,2-trifluoroethylamino)propyl] adamantane-1-carboxylate
CID 67966975
3,3,3-trifluoro-2-[3-[(2,3,5-trimethylphenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonic acid
CID 159248268
3,3,3-trifluoro-2-[3-[2-(hydroxymethyl)-4,6-diiodophenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonic acid
CID 155243956

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate (CID 58283188) is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate is O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate?
The InChIKey is RXVAHJMRMJXSQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19F3O5S/c15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13/h8-11H,1-7H2,(H,19,20,21)/p-1.
What are the key properties of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate?
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate has a molecular weight of 355.35 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate is sourced from PubChem (CID 58283188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).