1-ethyl-4-phenylbenzene;2-sulfonylacetic acid

C16H16O4S — CID 88840058

IUPAC1-ethyl-4-phenylbenzene;2-sulfonylacetic acid
SMILESCCc1ccc(-c2ccccc2)cc1.O=C(O)C=S(=O)=O
InChIInChI=1S/C14H14.C2H2O4S/c1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13;3-2(4)1-7(5)6/h3-11H,2H2,1H3;1H,(H,3,4)
InChIKeyZOLYFDRPKARWAR-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.67
Rot. Bonds3

About 1-ethyl-4-phenylbenzene;2-sulfonylacetic acid

1-ethyl-4-phenylbenzene;2-sulfonylacetic acid (PubChem CID 88840058) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-ethyl-4-phenylbenzene;2-sulfonylacetic acid.

Molecular Properties

Compound Name1-ethyl-4-phenylbenzene;2-sulfonylacetic acid
PubChem CID88840058
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name1-ethyl-4-phenylbenzene;2-sulfonylacetic acid
SMILESCCc1ccc(-c2ccccc2)cc1.O=C(O)C=S(=O)=O
InChIInChI=1S/C14H14.C2H2O4S/c1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13;3-2(4)1-7(5)6/h3-11H,2H2,1H3;1H,(H,3,4)
InChIKeyZOLYFDRPKARWAR-UHFFFAOYSA-N
XLogP2.67
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-Benzhydrylsulfonylacetic acid
CID 270960
2-(2-(Biphenyl-4-yl)ethylsulfinyl)acetic acid
CID 21496278
2-(2-(Biphenyl-4-yl)ethylsulfonyl)acetic acid
CID 45483015
2-[2-(4-Phenylphenyl)ethylsulfonylamino]acetic acid
CID 73353430
2-(2-(Biphenyl-4-yl)ethylthio)acetic acid
CID 20348772
2-[2-[4-(2-Fluorophenyl)phenyl]propylsulfinyl]acetic acid
CID 20348728
[1-(2'-Fluoro-4-biphenylyl)-ethylsulfinyl]-acetic acid
CID 20348737
[1-(2'-Fluoro-4-biphenylyl)-propylthio]-acetic acid
CID 20348753
[1-(2-Fluoro-4-biphenylyl)-ethylsulfinyl]-acetic acid
CID 20348775
[1-(2'-Fluoro-4-biphenylyl)-ethylsulfonyl]-acetic acid
CID 20348777
2-[1-[4-(2-Fluorophenyl)phenyl]propylsulfinyl]acetic acid
CID 20348780
2-[2-[4-(2-Fluorophenyl)phenyl]propan-2-ylsulfanyl]acetic acid
CID 21496254

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-phenylbenzene;2-sulfonylacetic acid?
The IUPAC name of 1-ethyl-4-phenylbenzene;2-sulfonylacetic acid (CID 88840058) is 1-ethyl-4-phenylbenzene;2-sulfonylacetic acid.
What is the SMILES notation for 1-ethyl-4-phenylbenzene;2-sulfonylacetic acid?
The canonical SMILES for 1-ethyl-4-phenylbenzene;2-sulfonylacetic acid is CCc1ccc(-c2ccccc2)cc1.O=C(O)C=S(=O)=O.
What is the InChIKey of 1-ethyl-4-phenylbenzene;2-sulfonylacetic acid?
The InChIKey is ZOLYFDRPKARWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14.C2H2O4S/c1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13;3-2(4)1-7(5)6/h3-11H,2H2,1H3;1H,(H,3,4).
What are the key properties of 1-ethyl-4-phenylbenzene;2-sulfonylacetic acid?
1-ethyl-4-phenylbenzene;2-sulfonylacetic acid has a molecular weight of 304.37 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-phenylbenzene;2-sulfonylacetic acid is sourced from PubChem (CID 88840058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).