1-adamantyl(difluoro)methanesulfonate

C11H15F2O3S- — CID 59660378

IUPAC1-adamantyl(difluoro)methanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H16F2O3S/c12-11(13,17(14,15)16)10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2,(H,14,15,16)/p-1
InChIKeyRTCXSNLDCXFQKU-UHFFFAOYSA-M
MW265.30 g/mol
LogP2.34
Rot. Bonds2

About 1-adamantyl(difluoro)methanesulfonate

1-adamantyl(difluoro)methanesulfonate (PubChem CID 59660378) has the molecular formula C11H15F2O3S- and a molecular weight of 265.30 g/mol. Its IUPAC name is 1-adamantyl(difluoro)methanesulfonate.

Molecular Properties

Compound Name1-adamantyl(difluoro)methanesulfonate
PubChem CID59660378
Molecular FormulaC11H15F2O3S-
Molecular Weight265.30 g/mol
Exact Mass265.07
IUPAC Name1-adamantyl(difluoro)methanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H16F2O3S/c12-11(13,17(14,15)16)10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2,(H,14,15,16)/p-1
InChIKeyRTCXSNLDCXFQKU-UHFFFAOYSA-M
XLogP2.34
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Adamantyl(difluoro)methanesulfonic acid
CID 23082464
2-(1-Adamantyl)-1,1-difluoroethanesulfonic acid
CID 23082466
2-(1-Adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 23082493
1-[2,2-Difluoro-2-(trioxidanylsulfanyl)ethyl]adamantane
CID 58021752
Sodium 2-(adamantan-1-yl)-1,1-difluoroethane-1-sulfonate
CID 59471130
2-(1-Adamantyl)-1,1-difluoroethanesulfonate
CID 59471131
2-(1-Adamantyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 59850789
2-(2-Adamantyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 59850818
Sodium 2-(adamantan-1-yl)-1,1-difluoroethane-1-sulfinate
CID 68787320
2-(1-Adamantyl)-1,1-difluoroethanesulfinic acid
CID 68787321
3-(1-Adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 88575540
2-(3-Cyclopropyl-1-adamantyl)-1,1-difluoroethanesulfonic acid
CID 88917244

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl(difluoro)methanesulfonate?
The IUPAC name of 1-adamantyl(difluoro)methanesulfonate (CID 59660378) is 1-adamantyl(difluoro)methanesulfonate.
What is the SMILES notation for 1-adamantyl(difluoro)methanesulfonate?
The canonical SMILES for 1-adamantyl(difluoro)methanesulfonate is O=S(=O)([O-])C(F)(F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl(difluoro)methanesulfonate?
The InChIKey is RTCXSNLDCXFQKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16F2O3S/c12-11(13,17(14,15)16)10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2,(H,14,15,16)/p-1.
What are the key properties of 1-adamantyl(difluoro)methanesulfonate?
1-adamantyl(difluoro)methanesulfonate has a molecular weight of 265.30 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl(difluoro)methanesulfonate is sourced from PubChem (CID 59660378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).