3-[4-[(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]propanoic acid

C23H28O4S — CID 121472069

IUPAC3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]propanoic acid
SMILESCC1(CCC(C2=C1C=CC(=C2)S(=O)(=O)C3=CC=C(C=C3)CCC(=O)O)(C)C)C
InChIInChI=1S/C23H28O4S/c1-22(2)13-14-23(3,4)20-15-18(10-11-19(20)22)28(26,27)17-8-5-16(6-9-17)7-12-21(24)25/h5-6,8-11,15H,7,12-14H2,1-4H3,(H,24,25)
InChIKeyWCHWNJSOINAPDZ-UHFFFAOYSA-N
MW400.50 g/mol
LogP5.60
Rot. Bonds5

About 3-[4-[(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]propanoic acid

3-[4-[(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]propanoic acid (PubChem CID 121472069) has the molecular formula C23H28O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]propanoic acid
PubChem CID121472069
Molecular FormulaC23H28O4S
Molecular Weight400.50 g/mol
Exact Mass400.17
IUPAC Name3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]propanoic acid
SMILESCC1(CCC(C2=C1C=CC(=C2)S(=O)(=O)C3=CC=C(C=C3)CCC(=O)O)(C)C)C
InChIInChI=1S/C23H28O4S/c1-22(2)13-14-23(3,4)20-15-18(10-11-19(20)22)28(26,27)17-8-5-16(6-9-17)7-12-21(24)25/h5-6,8-11,15H,7,12-14H2,1-4H3,(H,24,25)
InChIKeyWCHWNJSOINAPDZ-UHFFFAOYSA-N
XLogP5.60
TPSA79.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity665

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]propanoic acid with MolForge

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Related Compounds

Ecabet sodium
CID 23663982
Ecabet
CID 65781
[2-(Biphenyl-4-sulfonyl)phenyl]acetic Acid
CID 44479701
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2-(6-Methylsulfonylnaphthalen-2-yl)propanoic acid
CID 129056875
4-((5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthyl)sulfonyl)benzoic acid
CID 3025935
(2R)-3-(4-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 44390519
(2R)-3-[4-(2-phenylethyl)phenyl]sulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 44390542
(R)-3-(Biphenyl-4-sulfonyl)-1,2,3,4-tetrahydro-naphthalene-2-carboxylic acid
CID 44390575
Ecabet (sodium)
CID 72187528
(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-9-(4-methylsulfonylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 54759585
{4-[4-(3,5-Difluorobenzenesulfonyl)-phenyl]-6-fluoro-3-methyl-naphthalen-2-yl}-acetic acid
CID 71711190

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]propanoic acid (CID 121472069) is 3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]propanoic acid is CC1(CCC(C2=C1C=CC(=C2)S(=O)(=O)C3=CC=C(C=C3)CCC(=O)O)(C)C)C.
What is the InChIKey of 3-[4-[(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]propanoic acid?
The InChIKey is WCHWNJSOINAPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4S/c1-22(2)13-14-23(3,4)20-15-18(10-11-19(20)22)28(26,27)17-8-5-16(6-9-17)7-12-21(24)25/h5-6,8-11,15H,7,12-14H2,1-4H3,(H,24,25).
What are the key properties of 3-[4-[(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]propanoic acid?
3-[4-[(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]propanoic acid has a molecular weight of 400.50 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]propanoic acid is sourced from PubChem (CID 121472069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).