ethane;2-[4-(2-thiophen-2-ylethylsulfonyl)phenyl]acetic acid

C22H38O4S2 — CID 90838558

IUPACethane;2-[4-(2-thiophen-2-ylethylsulfonyl)phenyl]acetic acid
SMILESCC.CC.CC.CC.O=C(O)Cc1ccc(S(=O)(=O)CCc2cccs2)cc1
InChIInChI=1S/C14H14O4S2.4C2H6/c15-14(16)10-11-3-5-13(6-4-11)20(17,18)9-7-12-2-1-8-19-12;4*1-2/h1-6,8H,7,9-10H2,(H,15,16);4*1-2H3
InChIKeyNIZDBCUQRFBGFS-UHFFFAOYSA-N
MW430.68 g/mol
LogP6.50
Rot. Bonds6

About ethane;2-[4-(2-thiophen-2-ylethylsulfonyl)phenyl]acetic acid

ethane;2-[4-(2-thiophen-2-ylethylsulfonyl)phenyl]acetic acid (PubChem CID 90838558) has the molecular formula C22H38O4S2 and a molecular weight of 430.68 g/mol. Its IUPAC name is ethane;2-[4-(2-thiophen-2-ylethylsulfonyl)phenyl]acetic acid.

Molecular Properties

Compound Nameethane;2-[4-(2-thiophen-2-ylethylsulfonyl)phenyl]acetic acid
PubChem CID90838558
Molecular FormulaC22H38O4S2
Molecular Weight430.68 g/mol
Exact Mass430.22
IUPAC Nameethane;2-[4-(2-thiophen-2-ylethylsulfonyl)phenyl]acetic acid
SMILESCC.CC.CC.CC.O=C(O)Cc1ccc(S(=O)(=O)CCc2cccs2)cc1
InChIInChI=1S/C14H14O4S2.4C2H6/c15-14(16)10-11-3-5-13(6-4-11)20(17,18)9-7-12-2-1-8-19-12;4*1-2/h1-6,8H,7,9-10H2,(H,15,16);4*1-2H3
InChIKeyNIZDBCUQRFBGFS-UHFFFAOYSA-N
XLogP6.50
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.68
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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4-ethyl-3-(2-thiophen-2-ylethylsulfonyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-(2-thiophen-2-ylethylsulfonyl)phenyl]acetic acid?
The IUPAC name of ethane;2-[4-(2-thiophen-2-ylethylsulfonyl)phenyl]acetic acid (CID 90838558) is ethane;2-[4-(2-thiophen-2-ylethylsulfonyl)phenyl]acetic acid.
What is the SMILES notation for ethane;2-[4-(2-thiophen-2-ylethylsulfonyl)phenyl]acetic acid?
The canonical SMILES for ethane;2-[4-(2-thiophen-2-ylethylsulfonyl)phenyl]acetic acid is CC.CC.CC.CC.O=C(O)Cc1ccc(S(=O)(=O)CCc2cccs2)cc1.
What is the InChIKey of ethane;2-[4-(2-thiophen-2-ylethylsulfonyl)phenyl]acetic acid?
The InChIKey is NIZDBCUQRFBGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S2.4C2H6/c15-14(16)10-11-3-5-13(6-4-11)20(17,18)9-7-12-2-1-8-19-12;4*1-2/h1-6,8H,7,9-10H2,(H,15,16);4*1-2H3.
What are the key properties of ethane;2-[4-(2-thiophen-2-ylethylsulfonyl)phenyl]acetic acid?
ethane;2-[4-(2-thiophen-2-ylethylsulfonyl)phenyl]acetic acid has a molecular weight of 430.68 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-(2-thiophen-2-ylethylsulfonyl)phenyl]acetic acid is sourced from PubChem (CID 90838558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).