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

C22H26O4S — CID 3025935

IUPAC4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]benzoic acid
SMILESCc1cc2c(cc1S(=O)(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H26O4S/c1-14-12-17-18(22(4,5)11-10-21(17,2)3)13-19(14)27(25,26)16-8-6-15(7-9-16)20(23)24/h6-9,12-13H,10-11H2,1-5H3,(H,23,24)
InChIKeyKQMSXVAVLCYBDG-UHFFFAOYSA-N
MW386.51 g/mol
LogP4.88
Rot. Bonds3

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

4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]benzoic acid (PubChem CID 3025935) has the molecular formula C22H26O4S and a molecular weight of 386.51 g/mol. Its IUPAC name is 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]benzoic acid
PubChem CID3025935
Molecular FormulaC22H26O4S
Molecular Weight386.51 g/mol
Exact Mass386.16
IUPAC Name4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]benzoic acid
SMILESCc1cc2c(cc1S(=O)(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H26O4S/c1-14-12-17-18(22(4,5)11-10-21(17,2)3)13-19(14)27(25,26)16-8-6-15(7-9-16)20(23)24/h6-9,12-13H,10-11H2,1-5H3,(H,23,24)
InChIKeyKQMSXVAVLCYBDG-UHFFFAOYSA-N
XLogP4.88
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-Oxo-9H-thioxanthene-3-carboxylic acid 10,10-dioxide
CID 40118
Benzoic acid, 4-((5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)thio)-
CID 3025917
4-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-2-naphthylthio)benzoic acid
CID 3025918
4-(2,2-Dimethyl-4-p-tolyl-2H-1-thia-anthracen-6-yl)-benzoic acid
CID 10478196
4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid
CID 14776663
8-((1-Carboxyethyl)thio)-1-naphthoic acid
CID 2946575
5,5-Dioxodibenzothiophene-2,8-dicarboxylic acid
CID 3579602
6-(1-(4-Carboxyphenyl)-1E-propen-2-yl)-3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran
CID 6440217
4-[2-(4,4-Dimethyl-thiochroman-6-yl)-1-methyl-vinyl]-benzoic acid
CID 6450532
Agn-194310
CID 9867046
3'-(Methylsulfonyl)biphenyl-3-carboxylic acid
CID 53216614
2-{[1-(Aminosulfonyl)-2-naphthyl]sulfanyl}benzoic acid
CID 1023823

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]benzoic acid?
The IUPAC name of 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]benzoic acid (CID 3025935) is 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]benzoic acid?
The canonical SMILES for 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]benzoic acid is Cc1cc2c(cc1S(=O)(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]benzoic acid?
The InChIKey is KQMSXVAVLCYBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4S/c1-14-12-17-18(22(4,5)11-10-21(17,2)3)13-19(14)27(25,26)16-8-6-15(7-9-16)20(23)24/h6-9,12-13H,10-11H2,1-5H3,(H,23,24).
What are the key properties of 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]benzoic acid?
4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]benzoic acid has a molecular weight of 386.51 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 3025935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).