1-tert-butylsulfonyladamantane

C14H24O2S — CID 59574151

IUPAC1-tert-butylsulfonyladamantane
SMILESCC(C)(C)S(=O)(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H24O2S/c1-13(2,3)17(15,16)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,4-9H2,1-3H3
InChIKeyDWAKMVUUQIGEKY-UHFFFAOYSA-N
MW256.41 g/mol
LogP3.17
Rot. Bonds1

About 1-tert-butylsulfonyladamantane

1-tert-butylsulfonyladamantane (PubChem CID 59574151) has the molecular formula C14H24O2S and a molecular weight of 256.41 g/mol. Its IUPAC name is 1-tert-butylsulfonyladamantane.

Molecular Properties

Compound Name1-tert-butylsulfonyladamantane
PubChem CID59574151
Molecular FormulaC14H24O2S
Molecular Weight256.41 g/mol
Exact Mass256.15
IUPAC Name1-tert-butylsulfonyladamantane
SMILESCC(C)(C)S(=O)(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H24O2S/c1-13(2,3)17(15,16)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,4-9H2,1-3H3
InChIKeyDWAKMVUUQIGEKY-UHFFFAOYSA-N
XLogP3.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfonyladamantane?
The IUPAC name of 1-tert-butylsulfonyladamantane (CID 59574151) is 1-tert-butylsulfonyladamantane.
What is the SMILES notation for 1-tert-butylsulfonyladamantane?
The canonical SMILES for 1-tert-butylsulfonyladamantane is CC(C)(C)S(=O)(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-tert-butylsulfonyladamantane?
The InChIKey is DWAKMVUUQIGEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2S/c1-13(2,3)17(15,16)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,4-9H2,1-3H3.
What are the key properties of 1-tert-butylsulfonyladamantane?
1-tert-butylsulfonyladamantane has a molecular weight of 256.41 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonyladamantane is sourced from PubChem (CID 59574151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).