(3-ethylsulfonylnaphthalen-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone

C27H30O3S — CID 139711829

IUPAC(3-ethylsulfonylnaphthalen-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone
SMILESCCS(=O)(=O)c1cc(C(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)c2ccccc2c1
InChIInChI=1S/C27H30O3S/c1-6-31(29,30)20-15-18-9-7-8-10-21(18)22(17-20)25(28)19-11-12-23-24(16-19)27(4,5)14-13-26(23,2)3/h7-12,15-17H,6,13-14H2,1-5H3
InChIKeyKIPBGXQUXZKLSZ-UHFFFAOYSA-N
MW434.60 g/mol
LogP6.21
Rot. Bonds4

About (3-ethylsulfonylnaphthalen-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone

(3-ethylsulfonylnaphthalen-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone (PubChem CID 139711829) has the molecular formula C27H30O3S and a molecular weight of 434.60 g/mol. Its IUPAC name is (3-ethylsulfonylnaphthalen-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone.

Molecular Properties

Compound Name(3-ethylsulfonylnaphthalen-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone
PubChem CID139711829
Molecular FormulaC27H30O3S
Molecular Weight434.60 g/mol
Exact Mass434.19
IUPAC Name(3-ethylsulfonylnaphthalen-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone
SMILESCCS(=O)(=O)c1cc(C(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)c2ccccc2c1
InChIInChI=1S/C27H30O3S/c1-6-31(29,30)20-15-18-9-7-8-10-21(18)22(17-20)25(28)19-11-12-23-24(16-19)27(4,5)14-13-26(23,2)3/h7-12,15-17H,6,13-14H2,1-5H3
InChIKeyKIPBGXQUXZKLSZ-UHFFFAOYSA-N
XLogP6.21
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.60
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-ethylsulfonylnaphthalen-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone?
The IUPAC name of (3-ethylsulfonylnaphthalen-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone (CID 139711829) is (3-ethylsulfonylnaphthalen-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone.
What is the SMILES notation for (3-ethylsulfonylnaphthalen-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone?
The canonical SMILES for (3-ethylsulfonylnaphthalen-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone is CCS(=O)(=O)c1cc(C(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)c2ccccc2c1.
What is the InChIKey of (3-ethylsulfonylnaphthalen-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone?
The InChIKey is KIPBGXQUXZKLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O3S/c1-6-31(29,30)20-15-18-9-7-8-10-21(18)22(17-20)25(28)19-11-12-23-24(16-19)27(4,5)14-13-26(23,2)3/h7-12,15-17H,6,13-14H2,1-5H3.
What are the key properties of (3-ethylsulfonylnaphthalen-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone?
(3-ethylsulfonylnaphthalen-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone has a molecular weight of 434.60 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylsulfonylnaphthalen-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone is sourced from PubChem (CID 139711829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).