2-(1,1-dioxothiolan-3-yl)-6-phenylhexanoic acid

C16H22O4S — CID 114334150

IUPAC2-(1,1-dioxothiolan-3-yl)-6-phenylhexanoic acid
SMILESO=C(O)C(CCCCc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22O4S/c17-16(18)15(14-10-11-21(19,20)12-14)9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2,(H,17,18)
InChIKeyFPAFLLCUEMLZAT-UHFFFAOYSA-N
MW310.41 g/mol
LogP2.53
Rot. Bonds7

About 2-(1,1-dioxothiolan-3-yl)-6-phenylhexanoic acid

2-(1,1-dioxothiolan-3-yl)-6-phenylhexanoic acid (PubChem CID 114334150) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-6-phenylhexanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-6-phenylhexanoic acid
PubChem CID114334150
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name2-(1,1-dioxothiolan-3-yl)-6-phenylhexanoic acid
SMILESO=C(O)C(CCCCc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22O4S/c17-16(18)15(14-10-11-21(19,20)12-14)9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2,(H,17,18)
InChIKeyFPAFLLCUEMLZAT-UHFFFAOYSA-N
XLogP2.53
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.53
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

(2R)-3-(3-bromophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propanoic acid
CID 93324806
3-(4-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 60794066
1-(1,1-dioxothiolan-3-yl)-N-methyl-3-phenylpropan-1-amine
CID 55128835
1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylpropan-1-amine
CID 62881944
2-(1,1-dioxothiolan-3-yl)-3-(furan-3-yl)propanoic acid
CID 83172762
2-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenoxy)propanoic acid
CID 117238250
2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid
CID 60838540
2-(8-phenyloctyl)propanedioic acid
CID 20544236
2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoic acid
CID 103975911
3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 103038706
2-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yloxypropanoic acid
CID 117238466
1-(1,1-dioxothiolan-3-yl)-4-phenylbutan-2-one
CID 105080030

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-6-phenylhexanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-6-phenylhexanoic acid (CID 114334150) is 2-(1,1-dioxothiolan-3-yl)-6-phenylhexanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-6-phenylhexanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-6-phenylhexanoic acid is O=C(O)C(CCCCc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-6-phenylhexanoic acid?
The InChIKey is FPAFLLCUEMLZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c17-16(18)15(14-10-11-21(19,20)12-14)9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2,(H,17,18).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-6-phenylhexanoic acid?
2-(1,1-dioxothiolan-3-yl)-6-phenylhexanoic acid has a molecular weight of 310.41 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-6-phenylhexanoic acid is sourced from PubChem (CID 114334150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).