3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-3-methylbutanoic acid

C14H18O5S — CID 117480899

IUPAC3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(OC2CS(=O)(=O)C2)cc1
InChIInChI=1S/C14H18O5S/c1-14(2,7-13(15)16)10-3-5-11(6-4-10)19-12-8-20(17,18)9-12/h3-6,12H,7-9H2,1-2H3,(H,15,16)
InChIKeyCGIVBXMSKHQWNP-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.61
Rot. Bonds5

About 3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-3-methylbutanoic acid

3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-3-methylbutanoic acid (PubChem CID 117480899) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-3-methylbutanoic acid
PubChem CID117480899
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(OC2CS(=O)(=O)C2)cc1
InChIInChI=1S/C14H18O5S/c1-14(2,7-13(15)16)10-3-5-11(6-4-10)19-12-8-20(17,18)9-12/h3-6,12H,7-9H2,1-2H3,(H,15,16)
InChIKeyCGIVBXMSKHQWNP-UHFFFAOYSA-N
XLogP1.61
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Ethoxyphenyl)-2-methylpropanoic acid
CID 11218028
3-[4-[2-[3-(3-Methylsulfonylpropoxy)phenyl]ethynyl]phenyl]propanoic acid
CID 71562640
3-[4-[2-[3-(4-Methylsulfonylbutoxy)phenyl]ethynyl]phenyl]propanoic acid
CID 71562641
3-[4-[[3-[2,6-Dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 145967748
1-(4-Propoxyphenyl)cyclopentanecarboxylic acid
CID 608956
2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-[4-[(E)-3-(benzenesulfonyl)prop-2-enoxy]phenyl]acetate
CID 145970265
2-(4-Isopropoxyphenyl)propanoic acid
CID 11735927
2-(4-Ethoxyphenyl)-2-methylbutanedioic acid
CID 2835322
2-(4-Butoxyphenyl)-2-methylbutanedioic acid
CID 2835323
2-Methyl-2-[4-(2-methylpropoxy)phenyl]propanoic acid
CID 50986570
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl 2-[4-[(E)-3-(benzenesulfonyl)prop-2-enoxy]phenyl]acetate
CID 145967584
[(2R,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] 2-[4-[(E)-3-(benzenesulfonyl)prop-2-enoxy]phenyl]acetate
CID 145970827

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-3-methylbutanoic acid (CID 117480899) is 3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-3-methylbutanoic acid is CC(C)(CC(=O)O)c1ccc(OC2CS(=O)(=O)C2)cc1.
What is the InChIKey of 3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-3-methylbutanoic acid?
The InChIKey is CGIVBXMSKHQWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-14(2,7-13(15)16)10-3-5-11(6-4-10)19-12-8-20(17,18)9-12/h3-6,12H,7-9H2,1-2H3,(H,15,16).
What are the key properties of 3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-3-methylbutanoic acid?
3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-3-methylbutanoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-3-methylbutanoic acid is sourced from PubChem (CID 117480899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).