2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate

C13H17F2O5S- — CID 58013624

IUPAC2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H18F2O5S/c14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,17,18,19)/p-1
InChIKeyDLTLTSOQDPRFCX-UHFFFAOYSA-M
MW323.34 g/mol
LogP1.88
Rot. Bonds4

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate (PubChem CID 58013624) has the molecular formula C13H17F2O5S- and a molecular weight of 323.34 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate
PubChem CID58013624
Molecular FormulaC13H17F2O5S-
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H18F2O5S/c14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,17,18,19)/p-1
InChIKeyDLTLTSOQDPRFCX-UHFFFAOYSA-M
XLogP1.88
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.88
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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Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate (CID 58013624) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate is O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate?
The InChIKey is DLTLTSOQDPRFCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18F2O5S/c14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,17,18,19)/p-1.
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate?
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate has a molecular weight of 323.34 g/mol, XLogP of 1.88, 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)-1,1-difluoroethanesulfonate is sourced from PubChem (CID 58013624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).