1-tert-butylsulfonylnaphthalene

C14H16O2S — CID 744864

IUPAC1-tert-butylsulfonylnaphthalene
SMILESCC(C)(C)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C14H16O2S/c1-14(2,3)17(15,16)13-10-6-8-11-7-4-5-9-12(11)13/h4-10H,1-3H3
InChIKeyQMLPCTCOCPUHDA-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.41
Rot. Bonds1

About 1-tert-butylsulfonylnaphthalene

1-tert-butylsulfonylnaphthalene (PubChem CID 744864) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-tert-butylsulfonylnaphthalene.

Molecular Properties

Compound Name1-tert-butylsulfonylnaphthalene
PubChem CID744864
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name1-tert-butylsulfonylnaphthalene
SMILESCC(C)(C)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C14H16O2S/c1-14(2,3)17(15,16)13-10-6-8-11-7-4-5-9-12(11)13/h4-10H,1-3H3
InChIKeyQMLPCTCOCPUHDA-UHFFFAOYSA-N
XLogP3.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfonylnaphthalene?
The IUPAC name of 1-tert-butylsulfonylnaphthalene (CID 744864) is 1-tert-butylsulfonylnaphthalene.
What is the SMILES notation for 1-tert-butylsulfonylnaphthalene?
The canonical SMILES for 1-tert-butylsulfonylnaphthalene is CC(C)(C)S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of 1-tert-butylsulfonylnaphthalene?
The InChIKey is QMLPCTCOCPUHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c1-14(2,3)17(15,16)13-10-6-8-11-7-4-5-9-12(11)13/h4-10H,1-3H3.
What are the key properties of 1-tert-butylsulfonylnaphthalene?
1-tert-butylsulfonylnaphthalene has a molecular weight of 248.35 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonylnaphthalene is sourced from PubChem (CID 744864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).