4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzenesulfonic acid

C23H28O3S — CID 118343110

IUPAC4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzenesulfonic acid
SMILESC=C(c1ccc(S(=O)(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H28O3S/c1-15-13-20-21(23(5,6)12-11-22(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)27(24,25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,24,25,26)
InChIKeyOMEILGWMMVWOFI-UHFFFAOYSA-N
MW384.54 g/mol
LogP5.65
Rot. Bonds3

About 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzenesulfonic acid

4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzenesulfonic acid (PubChem CID 118343110) has the molecular formula C23H28O3S and a molecular weight of 384.54 g/mol. Its IUPAC name is 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzenesulfonic acid
PubChem CID118343110
Molecular FormulaC23H28O3S
Molecular Weight384.54 g/mol
Exact Mass384.18
IUPAC Name4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzenesulfonic acid
SMILESC=C(c1ccc(S(=O)(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H28O3S/c1-15-13-20-21(23(5,6)12-11-22(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)27(24,25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,24,25,26)
InChIKeyOMEILGWMMVWOFI-UHFFFAOYSA-N
XLogP5.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.54
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzenesulfonic acid?
The IUPAC name of 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzenesulfonic acid (CID 118343110) is 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzenesulfonic acid?
The canonical SMILES for 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzenesulfonic acid is C=C(c1ccc(S(=O)(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzenesulfonic acid?
The InChIKey is OMEILGWMMVWOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O3S/c1-15-13-20-21(23(5,6)12-11-22(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)27(24,25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,24,25,26).
What are the key properties of 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzenesulfonic acid?
4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzenesulfonic acid has a molecular weight of 384.54 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzenesulfonic acid is sourced from PubChem (CID 118343110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).