2-[3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]acetic acid

C22H26O4S — CID 121472081

IUPAC2-[3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]acetic acid
SMILESCC1(C)CCC(C)(C)c2cc(S(=O)(=O)c3cccc(CC(=O)O)c3)ccc21
InChIInChI=1S/C22H26O4S/c1-21(2)10-11-22(3,4)19-14-17(8-9-18(19)21)27(25,26)16-7-5-6-15(12-16)13-20(23)24/h5-9,12,14H,10-11,13H2,1-4H3,(H,23,24)
InChIKeyLYYSQVHKYHHSFD-UHFFFAOYSA-N
MW386.51 g/mol
LogP4.50
Rot. Bonds4

About 2-[3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]acetic acid

2-[3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]acetic acid (PubChem CID 121472081) has the molecular formula C22H26O4S and a molecular weight of 386.51 g/mol. Its IUPAC name is 2-[3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]acetic acid
PubChem CID121472081
Molecular FormulaC22H26O4S
Molecular Weight386.51 g/mol
Exact Mass386.16
IUPAC Name2-[3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]acetic acid
SMILESCC1(C)CCC(C)(C)c2cc(S(=O)(=O)c3cccc(CC(=O)O)c3)ccc21
InChIInChI=1S/C22H26O4S/c1-21(2)10-11-22(3,4)19-14-17(8-9-18(19)21)27(25,26)16-7-5-6-15(12-16)13-20(23)24/h5-9,12,14H,10-11,13H2,1-4H3,(H,23,24)
InChIKeyLYYSQVHKYHHSFD-UHFFFAOYSA-N
XLogP4.50
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]acetic acid (CID 121472081) is 2-[3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]acetic acid is CC1(C)CCC(C)(C)c2cc(S(=O)(=O)c3cccc(CC(=O)O)c3)ccc21.
What is the InChIKey of 2-[3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]acetic acid?
The InChIKey is LYYSQVHKYHHSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4S/c1-21(2)10-11-22(3,4)19-14-17(8-9-18(19)21)27(25,26)16-7-5-6-15(12-16)13-20(23)24/h5-9,12,14H,10-11,13H2,1-4H3,(H,23,24).
What are the key properties of 2-[3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]acetic acid?
2-[3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]acetic acid has a molecular weight of 386.51 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]acetic acid is sourced from PubChem (CID 121472081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).