2-hydroxy-4-[2-methylsulfonyloxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid

C24H30O7S — CID 57311726

IUPAC2-hydroxy-4-[2-methylsulfonyloxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(COc3ccc(C(=O)O)c(O)c3)OS(C)(=O)=O)ccc21
InChIInChI=1S/C24H30O7S/c1-23(2)10-11-24(3,4)19-12-15(6-9-18(19)23)21(31-32(5,28)29)14-30-16-7-8-17(22(26)27)20(25)13-16/h6-9,12-13,21,25H,10-11,14H2,1-5H3,(H,26,27)
InChIKeyHJSSJBSJHCTBDD-UHFFFAOYSA-N
MW462.56 g/mol
LogP4.54
Rot. Bonds7

About 2-hydroxy-4-[2-methylsulfonyloxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid

2-hydroxy-4-[2-methylsulfonyloxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid (PubChem CID 57311726) has the molecular formula C24H30O7S and a molecular weight of 462.56 g/mol. Its IUPAC name is 2-hydroxy-4-[2-methylsulfonyloxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[2-methylsulfonyloxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid
PubChem CID57311726
Molecular FormulaC24H30O7S
Molecular Weight462.56 g/mol
Exact Mass462.17
IUPAC Name2-hydroxy-4-[2-methylsulfonyloxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(COc3ccc(C(=O)O)c(O)c3)OS(C)(=O)=O)ccc21
InChIInChI=1S/C24H30O7S/c1-23(2)10-11-24(3,4)19-12-15(6-9-18(19)23)21(31-32(5,28)29)14-30-16-7-8-17(22(26)27)20(25)13-16/h6-9,12-13,21,25H,10-11,14H2,1-5H3,(H,26,27)
InChIKeyHJSSJBSJHCTBDD-UHFFFAOYSA-N
XLogP4.54
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[2-methylsulfonyloxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid?
The IUPAC name of 2-hydroxy-4-[2-methylsulfonyloxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid (CID 57311726) is 2-hydroxy-4-[2-methylsulfonyloxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[2-methylsulfonyloxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[2-methylsulfonyloxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid is CC1(C)CCC(C)(C)c2cc(C(COc3ccc(C(=O)O)c(O)c3)OS(C)(=O)=O)ccc21.
What is the InChIKey of 2-hydroxy-4-[2-methylsulfonyloxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid?
The InChIKey is HJSSJBSJHCTBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O7S/c1-23(2)10-11-24(3,4)19-12-15(6-9-18(19)23)21(31-32(5,28)29)14-30-16-7-8-17(22(26)27)20(25)13-16/h6-9,12-13,21,25H,10-11,14H2,1-5H3,(H,26,27).
What are the key properties of 2-hydroxy-4-[2-methylsulfonyloxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid?
2-hydroxy-4-[2-methylsulfonyloxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid has a molecular weight of 462.56 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[2-methylsulfonyloxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid is sourced from PubChem (CID 57311726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).