4-[2-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfinylethylsulfinyl]-2,2-dimethylbutanoic acid

C21H32O6S2 — CID 18752649

IUPAC4-[2-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfinylethylsulfinyl]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCS(=O)CCS(=O)CCC(C)(C)C(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C21H32O6S2/c1-20(2,18(22)23)10-12-28(25)14-15-29(26)13-11-21(3,4)19(24)27-16-17-8-6-5-7-9-17/h5-9H,10-16H2,1-4H3,(H,22,23)
InChIKeyITAZXFALPRWPON-UHFFFAOYSA-N
MW444.62 g/mol
LogP3.14
Rot. Bonds13

About 4-[2-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfinylethylsulfinyl]-2,2-dimethylbutanoic acid

4-[2-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfinylethylsulfinyl]-2,2-dimethylbutanoic acid (PubChem CID 18752649) has the molecular formula C21H32O6S2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 4-[2-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfinylethylsulfinyl]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[2-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfinylethylsulfinyl]-2,2-dimethylbutanoic acid
PubChem CID18752649
Molecular FormulaC21H32O6S2
Molecular Weight444.62 g/mol
Exact Mass444.16
IUPAC Name4-[2-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfinylethylsulfinyl]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCS(=O)CCS(=O)CCC(C)(C)C(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C21H32O6S2/c1-20(2,18(22)23)10-12-28(25)14-15-29(26)13-11-21(3,4)19(24)27-16-17-8-6-5-7-9-17/h5-9H,10-16H2,1-4H3,(H,22,23)
InChIKeyITAZXFALPRWPON-UHFFFAOYSA-N
XLogP3.14
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfinylethylsulfinyl]-2,2-dimethylbutanoic acid with MolForge

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Related Compounds

benzyl 6-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypentyl)sulfinylpropylsulfinyl]-2,2-dimethylhexanoate
CID 70011942
4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfanylphenyl]sulfanyl-2,2-dimethylbutanoic acid
CID 18752815
benzyl 5-amino-2,2-dimethyl-5-oxopentanoate
CID 167080200
benzyl 2,2-dimethyl-5-oxopentanoate
CID 86616388
6-[(5,5-dimethyl-6-oxo-6-phenylmethoxyhexyl)carbamothioylamino]-2,2-dimethylhexanoic acid
CID 87985214
dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate
CID 10185803
benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate
CID 10164871
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
4-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypent-1-en-2-yl)oxypropoxy]-2,2-dimethylpent-4-enoic acid
CID 22737298
5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate
CID 146490223

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfinylethylsulfinyl]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[2-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfinylethylsulfinyl]-2,2-dimethylbutanoic acid (CID 18752649) is 4-[2-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfinylethylsulfinyl]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[2-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfinylethylsulfinyl]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[2-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfinylethylsulfinyl]-2,2-dimethylbutanoic acid is CC(C)(CCS(=O)CCS(=O)CCC(C)(C)C(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 4-[2-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfinylethylsulfinyl]-2,2-dimethylbutanoic acid?
The InChIKey is ITAZXFALPRWPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6S2/c1-20(2,18(22)23)10-12-28(25)14-15-29(26)13-11-21(3,4)19(24)27-16-17-8-6-5-7-9-17/h5-9H,10-16H2,1-4H3,(H,22,23).
What are the key properties of 4-[2-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfinylethylsulfinyl]-2,2-dimethylbutanoic acid?
4-[2-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfinylethylsulfinyl]-2,2-dimethylbutanoic acid has a molecular weight of 444.62 g/mol, XLogP of 3.14, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfinylethylsulfinyl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 18752649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).