6-(benzenesulfonyl)-1-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalene

C21H26O2S — CID 162148460

IUPAC6-(benzenesulfonyl)-1-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalene
SMILESCC(C)CCC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C21H26O2S/c1-16(2)11-12-17-7-6-8-18-15-20(13-14-21(17)18)24(22,23)19-9-4-3-5-10-19/h3-5,9-10,13-17H,6-8,11-12H2,1-2H3
InChIKeyZKWKWPZUURWPLA-UHFFFAOYSA-N
MW342.50 g/mol
LogP5.38
Rot. Bonds5

About 6-(benzenesulfonyl)-1-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalene

6-(benzenesulfonyl)-1-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 162148460) has the molecular formula C21H26O2S and a molecular weight of 342.50 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-1-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-(benzenesulfonyl)-1-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID162148460
Molecular FormulaC21H26O2S
Molecular Weight342.50 g/mol
Exact Mass342.17
IUPAC Name6-(benzenesulfonyl)-1-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalene
SMILESCC(C)CCC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C21H26O2S/c1-16(2)11-12-17-7-6-8-18-15-20(13-14-21(17)18)24(22,23)19-9-4-3-5-10-19/h3-5,9-10,13-17H,6-8,11-12H2,1-2H3
InChIKeyZKWKWPZUURWPLA-UHFFFAOYSA-N
XLogP5.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.50
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-1-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-(benzenesulfonyl)-1-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalene (CID 162148460) is 6-(benzenesulfonyl)-1-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-(benzenesulfonyl)-1-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-(benzenesulfonyl)-1-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalene is CC(C)CCC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21.
What is the InChIKey of 6-(benzenesulfonyl)-1-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is ZKWKWPZUURWPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2S/c1-16(2)11-12-17-7-6-8-18-15-20(13-14-21(17)18)24(22,23)19-9-4-3-5-10-19/h3-5,9-10,13-17H,6-8,11-12H2,1-2H3.
What are the key properties of 6-(benzenesulfonyl)-1-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalene?
6-(benzenesulfonyl)-1-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 342.50 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-1-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 162148460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).