2-methyl-4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]benzoic acid

C25H32O4S — CID 90029356

IUPAC2-methyl-4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]benzoic acid
SMILESCc1cc(CCS(=O)(=O)c2cc3c(cc2C)C(C)(C)CCC3(C)C)ccc1C(=O)O
InChIInChI=1S/C25H32O4S/c1-16-13-18(7-8-19(16)23(26)27)9-12-30(28,29)22-15-21-20(14-17(22)2)24(3,4)10-11-25(21,5)6/h7-8,13-15H,9-12H2,1-6H3,(H,26,27)
InChIKeyGRSBVWUXFPPGBB-UHFFFAOYSA-N
MW428.59 g/mol
LogP5.37
Rot. Bonds5

About 2-methyl-4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]benzoic acid

2-methyl-4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]benzoic acid (PubChem CID 90029356) has the molecular formula C25H32O4S and a molecular weight of 428.59 g/mol. Its IUPAC name is 2-methyl-4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]benzoic acid
PubChem CID90029356
Molecular FormulaC25H32O4S
Molecular Weight428.59 g/mol
Exact Mass428.20
IUPAC Name2-methyl-4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]benzoic acid
SMILESCc1cc(CCS(=O)(=O)c2cc3c(cc2C)C(C)(C)CCC3(C)C)ccc1C(=O)O
InChIInChI=1S/C25H32O4S/c1-16-13-18(7-8-19(16)23(26)27)9-12-30(28,29)22-15-21-20(14-17(22)2)24(3,4)10-11-25(21,5)6/h7-8,13-15H,9-12H2,1-6H3,(H,26,27)
InChIKeyGRSBVWUXFPPGBB-UHFFFAOYSA-N
XLogP5.37
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.59
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]benzoic acid?
The IUPAC name of 2-methyl-4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]benzoic acid (CID 90029356) is 2-methyl-4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]benzoic acid is Cc1cc(CCS(=O)(=O)c2cc3c(cc2C)C(C)(C)CCC3(C)C)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]benzoic acid?
The InChIKey is GRSBVWUXFPPGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4S/c1-16-13-18(7-8-19(16)23(26)27)9-12-30(28,29)22-15-21-20(14-17(22)2)24(3,4)10-11-25(21,5)6/h7-8,13-15H,9-12H2,1-6H3,(H,26,27).
What are the key properties of 2-methyl-4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]benzoic acid?
2-methyl-4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]benzoic acid has a molecular weight of 428.59 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]benzoic acid is sourced from PubChem (CID 90029356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).