3-(3-phenylpropylsulfonylmethyl)pentanedioic acid

C15H20O6S — CID 151959580

IUPAC3-(3-phenylpropylsulfonylmethyl)pentanedioic acid
SMILESO=C(O)CC(CC(=O)O)CS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C15H20O6S/c16-14(17)9-13(10-15(18)19)11-22(20,21)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,16,17)(H,18,19)
InChIKeyTYIZIOCQLAFUPY-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.60
Rot. Bonds10

About 3-(3-phenylpropylsulfonylmethyl)pentanedioic acid

3-(3-phenylpropylsulfonylmethyl)pentanedioic acid (PubChem CID 151959580) has the molecular formula C15H20O6S and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-(3-phenylpropylsulfonylmethyl)pentanedioic acid.

Molecular Properties

Compound Name3-(3-phenylpropylsulfonylmethyl)pentanedioic acid
PubChem CID151959580
Molecular FormulaC15H20O6S
Molecular Weight328.39 g/mol
Exact Mass328.10
IUPAC Name3-(3-phenylpropylsulfonylmethyl)pentanedioic acid
SMILESO=C(O)CC(CC(=O)O)CS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C15H20O6S/c16-14(17)9-13(10-15(18)19)11-22(20,21)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,16,17)(H,18,19)
InChIKeyTYIZIOCQLAFUPY-UHFFFAOYSA-N
XLogP1.60
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-phenylbutylsulfonyl)butylbenzene
CID 70468291
3-(3-phenylpropyl)octadecanoic acid
CID 146469520
3-(4-phenylbutylsulfonyl)butanoic acid
CID 114333686
3-phenylpropylsulfonylmethanesulfonamide
CID 14460415
2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol
CID 111435451
heptylbenzene;3-methylbutanoic acid
CID 155109045
3-methyl-N-[4-[[2-(3-phenylpropylsulfonyl)acetyl]amino]phenyl]butanamide
CID 55687715
2-(3-phenylpropylsulfonyl)-N-(2,2,2-trifluoro-1-phenylethyl)acetamide
CID 55794751
2-[methyl-[2-(3-phenylpropylsulfonyl)acetyl]amino]propanoic acid
CID 119209215
N,N-bis(cyanomethyl)-2-(3-phenylpropylsulfonyl)acetamide
CID 60612812
(3S)-3-amino-4-oxo-6-phenyl-5-(3-phenylpropylsulfonylamino)hexanoic acid
CID 154445983
3-but-2-enylsulfonylpropylbenzene
CID 76865479

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylpropylsulfonylmethyl)pentanedioic acid?
The IUPAC name of 3-(3-phenylpropylsulfonylmethyl)pentanedioic acid (CID 151959580) is 3-(3-phenylpropylsulfonylmethyl)pentanedioic acid.
What is the SMILES notation for 3-(3-phenylpropylsulfonylmethyl)pentanedioic acid?
The canonical SMILES for 3-(3-phenylpropylsulfonylmethyl)pentanedioic acid is O=C(O)CC(CC(=O)O)CS(=O)(=O)CCCc1ccccc1.
What is the InChIKey of 3-(3-phenylpropylsulfonylmethyl)pentanedioic acid?
The InChIKey is TYIZIOCQLAFUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6S/c16-14(17)9-13(10-15(18)19)11-22(20,21)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,16,17)(H,18,19).
What are the key properties of 3-(3-phenylpropylsulfonylmethyl)pentanedioic acid?
3-(3-phenylpropylsulfonylmethyl)pentanedioic acid has a molecular weight of 328.39 g/mol, XLogP of 1.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylpropylsulfonylmethyl)pentanedioic acid is sourced from PubChem (CID 151959580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).