3-[4-(3-methoxy-3-methylbutyl)sulfonylphenyl]propanoic acid

C15H22O5S — CID 103034372

IUPAC3-[4-(3-methoxy-3-methylbutyl)sulfonylphenyl]propanoic acid
SMILESCOC(C)(C)CCS(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H22O5S/c1-15(2,20-3)10-11-21(18,19)13-7-4-12(5-8-13)6-9-14(16)17/h4-5,7-8H,6,9-11H2,1-3H3,(H,16,17)
InChIKeyQRBYLGOGLBXPCC-UHFFFAOYSA-N
MW314.40 g/mol
LogP2.29
Rot. Bonds8

About 3-[4-(3-methoxy-3-methylbutyl)sulfonylphenyl]propanoic acid

3-[4-(3-methoxy-3-methylbutyl)sulfonylphenyl]propanoic acid (PubChem CID 103034372) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is 3-[4-(3-methoxy-3-methylbutyl)sulfonylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-methoxy-3-methylbutyl)sulfonylphenyl]propanoic acid
PubChem CID103034372
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name3-[4-(3-methoxy-3-methylbutyl)sulfonylphenyl]propanoic acid
SMILESCOC(C)(C)CCS(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H22O5S/c1-15(2,20-3)10-11-21(18,19)13-7-4-12(5-8-13)6-9-14(16)17/h4-5,7-8H,6,9-11H2,1-3H3,(H,16,17)
InChIKeyQRBYLGOGLBXPCC-UHFFFAOYSA-N
XLogP2.29
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]propanoic acid
CID 115942990
3-(4-propylsulfonylphenyl)propanoic acid
CID 43140837
3-[4-(2-hydroxyethylsulfonyl)phenyl]propanoic acid
CID 43140844
methyl 3-(4-propylsulfonylphenyl)propanoate
CID 82550632
3-[4-(2-methylpropyl)phenyl]sulfonylpropanoic acid
CID 93189570
3-[4-[2-(ethylamino)-2-oxoethyl]sulfonylphenyl]propanoic acid
CID 43140834
3-[4-(3-methoxypropyl)phenyl]propanoic acid
CID 58454931
3-[4-(2-imidazol-1-ylethylsulfonyl)phenyl]propanoic acid
CID 43323528
3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]propanoic acid
CID 156541712
3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]propanoic acid
CID 103460294
2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]acetic acid
CID 115942726
5-(4-methylsulfonylphenyl)pentanoic acid
CID 98784573

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methoxy-3-methylbutyl)sulfonylphenyl]propanoic acid?
The IUPAC name of 3-[4-(3-methoxy-3-methylbutyl)sulfonylphenyl]propanoic acid (CID 103034372) is 3-[4-(3-methoxy-3-methylbutyl)sulfonylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-(3-methoxy-3-methylbutyl)sulfonylphenyl]propanoic acid?
The canonical SMILES for 3-[4-(3-methoxy-3-methylbutyl)sulfonylphenyl]propanoic acid is COC(C)(C)CCS(=O)(=O)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-(3-methoxy-3-methylbutyl)sulfonylphenyl]propanoic acid?
The InChIKey is QRBYLGOGLBXPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-15(2,20-3)10-11-21(18,19)13-7-4-12(5-8-13)6-9-14(16)17/h4-5,7-8H,6,9-11H2,1-3H3,(H,16,17).
What are the key properties of 3-[4-(3-methoxy-3-methylbutyl)sulfonylphenyl]propanoic acid?
3-[4-(3-methoxy-3-methylbutyl)sulfonylphenyl]propanoic acid has a molecular weight of 314.40 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methoxy-3-methylbutyl)sulfonylphenyl]propanoic acid is sourced from PubChem (CID 103034372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).