2-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfinyl]benzoic acid

C28H37NO6S — CID 14977916

IUPAC2-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfinyl]benzoic acid
SMILESCCCCCCCCCCCCOc1ccc(CS(=O)c2ccccc2C(=O)O)nc1/C=C/C(=O)O
InChIInChI=1S/C28H37NO6S/c1-2-3-4-5-6-7-8-9-10-13-20-35-25-18-16-22(29-24(25)17-19-27(30)31)21-36(34)26-15-12-11-14-23(26)28(32)33/h11-12,14-19H,2-10,13,20-21H2,1H3,(H,30,31)(H,32,33)/b19-17+
InChIKeyMFCNKLHPTUSESB-HTXNQAPBSA-N
MW515.67 g/mol
LogP6.49
Rot. Bonds18

About 2-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfinyl]benzoic acid

2-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfinyl]benzoic acid (PubChem CID 14977916) has the molecular formula C28H37NO6S and a molecular weight of 515.67 g/mol. Its IUPAC name is 2-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfinyl]benzoic acid.

Molecular Properties

Compound Name2-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfinyl]benzoic acid
PubChem CID14977916
Molecular FormulaC28H37NO6S
Molecular Weight515.67 g/mol
Exact Mass515.23
IUPAC Name2-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfinyl]benzoic acid
SMILESCCCCCCCCCCCCOc1ccc(CS(=O)c2ccccc2C(=O)O)nc1/C=C/C(=O)O
InChIInChI=1S/C28H37NO6S/c1-2-3-4-5-6-7-8-9-10-13-20-35-25-18-16-22(29-24(25)17-19-27(30)31)21-36(34)26-15-12-11-14-23(26)28(32)33/h11-12,14-19H,2-10,13,20-21H2,1H3,(H,30,31)(H,32,33)/b19-17+
InChIKeyMFCNKLHPTUSESB-HTXNQAPBSA-N
XLogP6.49
TPSA113.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.67
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfinyl]benzoic acid?
The IUPAC name of 2-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfinyl]benzoic acid (CID 14977916) is 2-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfinyl]benzoic acid.
What is the SMILES notation for 2-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfinyl]benzoic acid?
The canonical SMILES for 2-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfinyl]benzoic acid is CCCCCCCCCCCCOc1ccc(CS(=O)c2ccccc2C(=O)O)nc1/C=C/C(=O)O.
What is the InChIKey of 2-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfinyl]benzoic acid?
The InChIKey is MFCNKLHPTUSESB-HTXNQAPBSA-N. The full InChI is InChI=1S/C28H37NO6S/c1-2-3-4-5-6-7-8-9-10-13-20-35-25-18-16-22(29-24(25)17-19-27(30)31)21-36(34)26-15-12-11-14-23(26)28(32)33/h11-12,14-19H,2-10,13,20-21H2,1H3,(H,30,31)(H,32,33)/b19-17+.
What are the key properties of 2-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfinyl]benzoic acid?
2-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfinyl]benzoic acid has a molecular weight of 515.67 g/mol, XLogP of 6.49, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfinyl]benzoic acid is sourced from PubChem (CID 14977916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).