ethane;2-(4-propylsulfonylphenyl)acetic acid;quinoline

C28H45NO4S — CID 91066053

IUPACethane;2-(4-propylsulfonylphenyl)acetic acid;quinoline
SMILESCC.CC.CC.CC.CCCS(=O)(=O)c1ccc(CC(=O)O)cc1.c1ccc2ncccc2c1
InChIInChI=1S/C11H14O4S.C9H7N.4C2H6/c1-2-7-16(14,15)10-5-3-9(4-6-10)8-11(12)13;1-2-6-9-8(4-1)5-3-7-10-9;4*1-2/h3-6H,2,7-8H2,1H3,(H,12,13);1-7H;4*1-2H3
InChIKeyKDAONMBQJLVYKP-UHFFFAOYSA-N
MW491.74 g/mol
LogP7.84
Rot. Bonds5

About ethane;2-(4-propylsulfonylphenyl)acetic acid;quinoline

ethane;2-(4-propylsulfonylphenyl)acetic acid;quinoline (PubChem CID 91066053) has the molecular formula C28H45NO4S and a molecular weight of 491.74 g/mol. Its IUPAC name is ethane;2-(4-propylsulfonylphenyl)acetic acid;quinoline.

Molecular Properties

Compound Nameethane;2-(4-propylsulfonylphenyl)acetic acid;quinoline
PubChem CID91066053
Molecular FormulaC28H45NO4S
Molecular Weight491.74 g/mol
Exact Mass491.31
IUPAC Nameethane;2-(4-propylsulfonylphenyl)acetic acid;quinoline
SMILESCC.CC.CC.CC.CCCS(=O)(=O)c1ccc(CC(=O)O)cc1.c1ccc2ncccc2c1
InChIInChI=1S/C11H14O4S.C9H7N.4C2H6/c1-2-7-16(14,15)10-5-3-9(4-6-10)8-11(12)13;1-2-6-9-8(4-1)5-3-7-10-9;4*1-2/h3-6H,2,7-8H2,1H3,(H,12,13);1-7H;4*1-2H3
InChIKeyKDAONMBQJLVYKP-UHFFFAOYSA-N
XLogP7.84
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.74
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-propylsulfonylphenyl)acetic acid;quinoline?
The IUPAC name of ethane;2-(4-propylsulfonylphenyl)acetic acid;quinoline (CID 91066053) is ethane;2-(4-propylsulfonylphenyl)acetic acid;quinoline.
What is the SMILES notation for ethane;2-(4-propylsulfonylphenyl)acetic acid;quinoline?
The canonical SMILES for ethane;2-(4-propylsulfonylphenyl)acetic acid;quinoline is CC.CC.CC.CC.CCCS(=O)(=O)c1ccc(CC(=O)O)cc1.c1ccc2ncccc2c1.
What is the InChIKey of ethane;2-(4-propylsulfonylphenyl)acetic acid;quinoline?
The InChIKey is KDAONMBQJLVYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S.C9H7N.4C2H6/c1-2-7-16(14,15)10-5-3-9(4-6-10)8-11(12)13;1-2-6-9-8(4-1)5-3-7-10-9;4*1-2/h3-6H,2,7-8H2,1H3,(H,12,13);1-7H;4*1-2H3.
What are the key properties of ethane;2-(4-propylsulfonylphenyl)acetic acid;quinoline?
ethane;2-(4-propylsulfonylphenyl)acetic acid;quinoline has a molecular weight of 491.74 g/mol, XLogP of 7.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-propylsulfonylphenyl)acetic acid;quinoline is sourced from PubChem (CID 91066053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).