2-methyl-2-(3-phenoxypropylsulfonyl)propanoic acid

C13H18O5S — CID 81229811

IUPAC2-methyl-2-(3-phenoxypropylsulfonyl)propanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)CCCOc1ccccc1
InChIInChI=1S/C13H18O5S/c1-13(2,12(14)15)19(16,17)10-6-9-18-11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3,(H,14,15)
InChIKeyXZDPVMJATJXHDU-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.73
Rot. Bonds7

About 2-methyl-2-(3-phenoxypropylsulfonyl)propanoic acid

2-methyl-2-(3-phenoxypropylsulfonyl)propanoic acid (PubChem CID 81229811) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-methyl-2-(3-phenoxypropylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(3-phenoxypropylsulfonyl)propanoic acid
PubChem CID81229811
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name2-methyl-2-(3-phenoxypropylsulfonyl)propanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)CCCOc1ccccc1
InChIInChI=1S/C13H18O5S/c1-13(2,12(14)15)19(16,17)10-6-9-18-11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3,(H,14,15)
InChIKeyXZDPVMJATJXHDU-UHFFFAOYSA-N
XLogP1.73
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenoxypropane-1-sulfonyl chloride
CID 62937989
2,2-dimethyl-3-(2-phenoxyethoxy)propanoic acid
CID 79623125
2-methyl-2-(4-phenoxybutylsulfanyl)propanoic acid
CID 82180704
2-methyl-2-[methyl(3-phenoxypropyl)amino]propanoic acid
CID 62820736
10-phenoxydecane-1-sulfonic acid
CID 58984193
acetic acid;butoxybenzene
CID 162338086
azane;pentoxybenzene;sulfuric acid
CID 173020031
3-(4-phenoxybutylsulfonyl)propanoic acid
CID 82180539
2-methyl-1-(2-phenoxyethylsulfonyl)propan-2-amine
CID 81188680
dichloro-bis(3-phenoxypropyl)-λ4-sulfane
CID 126763553
trichloro(3-phenoxypropyl)-λ4-sulfane
CID 170234656
2-amino-2-methyl-6-(4-phenoxyphenoxy)hexanoic acid
CID 67648973

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-phenoxypropylsulfonyl)propanoic acid?
The IUPAC name of 2-methyl-2-(3-phenoxypropylsulfonyl)propanoic acid (CID 81229811) is 2-methyl-2-(3-phenoxypropylsulfonyl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(3-phenoxypropylsulfonyl)propanoic acid?
The canonical SMILES for 2-methyl-2-(3-phenoxypropylsulfonyl)propanoic acid is CC(C)(C(=O)O)S(=O)(=O)CCCOc1ccccc1.
What is the InChIKey of 2-methyl-2-(3-phenoxypropylsulfonyl)propanoic acid?
The InChIKey is XZDPVMJATJXHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-13(2,12(14)15)19(16,17)10-6-9-18-11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-2-(3-phenoxypropylsulfonyl)propanoic acid?
2-methyl-2-(3-phenoxypropylsulfonyl)propanoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-phenoxypropylsulfonyl)propanoic acid is sourced from PubChem (CID 81229811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).