[dimethyl-(2-naphthalen-2-yl-2-oxoethyl)-λ4-sulfanyl] propane-1-sulfonate

C17H22O4S2 — CID 139974854

IUPAC[dimethyl-(2-naphthalen-2-yl-2-oxoethyl)-λ4-sulfanyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)OS(C)(C)CC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C17H22O4S2/c1-4-11-23(19,20)21-22(2,3)13-17(18)16-10-9-14-7-5-6-8-15(14)12-16/h5-10,12H,4,11,13H2,1-3H3
InChIKeyRESSQQJFABGOQN-UHFFFAOYSA-N
MW354.49 g/mol
LogP3.76
Rot. Bonds7

About [dimethyl-(2-naphthalen-2-yl-2-oxoethyl)-λ4-sulfanyl] propane-1-sulfonate

[dimethyl-(2-naphthalen-2-yl-2-oxoethyl)-λ4-sulfanyl] propane-1-sulfonate (PubChem CID 139974854) has the molecular formula C17H22O4S2 and a molecular weight of 354.49 g/mol. Its IUPAC name is [dimethyl-(2-naphthalen-2-yl-2-oxoethyl)-λ4-sulfanyl] propane-1-sulfonate.

Molecular Properties

Compound Name[dimethyl-(2-naphthalen-2-yl-2-oxoethyl)-λ4-sulfanyl] propane-1-sulfonate
PubChem CID139974854
Molecular FormulaC17H22O4S2
Molecular Weight354.49 g/mol
Exact Mass354.10
IUPAC Name[dimethyl-(2-naphthalen-2-yl-2-oxoethyl)-λ4-sulfanyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)OS(C)(C)CC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C17H22O4S2/c1-4-11-23(19,20)21-22(2,3)13-17(18)16-10-9-14-7-5-6-8-15(14)12-16/h5-10,12H,4,11,13H2,1-3H3
InChIKeyRESSQQJFABGOQN-UHFFFAOYSA-N
XLogP3.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [dimethyl-(2-naphthalen-2-yl-2-oxoethyl)-λ4-sulfanyl] propane-1-sulfonate?
The IUPAC name of [dimethyl-(2-naphthalen-2-yl-2-oxoethyl)-λ4-sulfanyl] propane-1-sulfonate (CID 139974854) is [dimethyl-(2-naphthalen-2-yl-2-oxoethyl)-λ4-sulfanyl] propane-1-sulfonate.
What is the SMILES notation for [dimethyl-(2-naphthalen-2-yl-2-oxoethyl)-λ4-sulfanyl] propane-1-sulfonate?
The canonical SMILES for [dimethyl-(2-naphthalen-2-yl-2-oxoethyl)-λ4-sulfanyl] propane-1-sulfonate is CCCS(=O)(=O)OS(C)(C)CC(=O)c1ccc2ccccc2c1.
What is the InChIKey of [dimethyl-(2-naphthalen-2-yl-2-oxoethyl)-λ4-sulfanyl] propane-1-sulfonate?
The InChIKey is RESSQQJFABGOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4S2/c1-4-11-23(19,20)21-22(2,3)13-17(18)16-10-9-14-7-5-6-8-15(14)12-16/h5-10,12H,4,11,13H2,1-3H3.
What are the key properties of [dimethyl-(2-naphthalen-2-yl-2-oxoethyl)-λ4-sulfanyl] propane-1-sulfonate?
[dimethyl-(2-naphthalen-2-yl-2-oxoethyl)-λ4-sulfanyl] propane-1-sulfonate has a molecular weight of 354.49 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl-(2-naphthalen-2-yl-2-oxoethyl)-λ4-sulfanyl] propane-1-sulfonate is sourced from PubChem (CID 139974854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).