3-(4-phenylbutylsulfonyl)butanoic acid

C14H20O4S — CID 114333686

IUPAC3-(4-phenylbutylsulfonyl)butanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)CCCCc1ccccc1
InChIInChI=1S/C14H20O4S/c1-12(11-14(15)16)19(17,18)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,15,16)
InChIKeyLVQLDHQWIRNFGJ-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.29
Rot. Bonds8

About 3-(4-phenylbutylsulfonyl)butanoic acid

3-(4-phenylbutylsulfonyl)butanoic acid (PubChem CID 114333686) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-(4-phenylbutylsulfonyl)butanoic acid.

Molecular Properties

Compound Name3-(4-phenylbutylsulfonyl)butanoic acid
PubChem CID114333686
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name3-(4-phenylbutylsulfonyl)butanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)CCCCc1ccccc1
InChIInChI=1S/C14H20O4S/c1-12(11-14(15)16)19(17,18)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,15,16)
InChIKeyLVQLDHQWIRNFGJ-UHFFFAOYSA-N
XLogP2.29
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-11-propan-2-ylsulfonylundecan-6-one
CID 58144246
3-(3-phenylpropylsulfonyl)butan-2-ol
CID 122142904
3-(2-phenoxyethylsulfonyl)butanoic acid
CID 66113224
heptylbenzene;3-methylbutanoic acid
CID 155109045
3-(3-phenylpropylsulfonylmethyl)pentanedioic acid
CID 151959580
4-(4-phenylbutylsulfonyl)butylbenzene
CID 70468291
10-phenyldecane-1-sulfonic acid
CID 58984189
(2S)-6-phenylhexane-2-sulfonate
CID 86738785
2-octylsulfonylpropylbenzene
CID 154336475
3-(3-phenylpropylsulfinyl)butanoic acid
CID 66114813
3-(2-fluoroethylsulfonyl)butanoic acid
CID 80695040
4-phenylbutane-1-sulfonyl chloride
CID 13237419

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylbutylsulfonyl)butanoic acid?
The IUPAC name of 3-(4-phenylbutylsulfonyl)butanoic acid (CID 114333686) is 3-(4-phenylbutylsulfonyl)butanoic acid.
What is the SMILES notation for 3-(4-phenylbutylsulfonyl)butanoic acid?
The canonical SMILES for 3-(4-phenylbutylsulfonyl)butanoic acid is CC(CC(=O)O)S(=O)(=O)CCCCc1ccccc1.
What is the InChIKey of 3-(4-phenylbutylsulfonyl)butanoic acid?
The InChIKey is LVQLDHQWIRNFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-12(11-14(15)16)19(17,18)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,15,16).
What are the key properties of 3-(4-phenylbutylsulfonyl)butanoic acid?
3-(4-phenylbutylsulfonyl)butanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylbutylsulfonyl)butanoic acid is sourced from PubChem (CID 114333686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).