3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfonyl]benzoic acid

C28H37NO7S — CID 14977946

IUPAC3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfonyl]benzoic acid
SMILESCCCCCCCCCCCCOc1ccc(CS(=O)(=O)c2cccc(C(=O)O)c2)nc1/C=C/C(=O)O
InChIInChI=1S/C28H37NO7S/c1-2-3-4-5-6-7-8-9-10-11-19-36-26-17-15-23(29-25(26)16-18-27(30)31)21-37(34,35)24-14-12-13-22(20-24)28(32)33/h12-18,20H,2-11,19,21H2,1H3,(H,30,31)(H,32,33)/b18-16+
InChIKeyZYYCOKJKRWEVBQ-FBMGVBCBSA-N
MW531.67 g/mol
LogP6.15
Rot. Bonds18

About 3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfonyl]benzoic acid

3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfonyl]benzoic acid (PubChem CID 14977946) has the molecular formula C28H37NO7S and a molecular weight of 531.67 g/mol. Its IUPAC name is 3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfonyl]benzoic acid
PubChem CID14977946
Molecular FormulaC28H37NO7S
Molecular Weight531.67 g/mol
Exact Mass531.23
IUPAC Name3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfonyl]benzoic acid
SMILESCCCCCCCCCCCCOc1ccc(CS(=O)(=O)c2cccc(C(=O)O)c2)nc1/C=C/C(=O)O
InChIInChI=1S/C28H37NO7S/c1-2-3-4-5-6-7-8-9-10-11-19-36-26-17-15-23(29-25(26)16-18-27(30)31)21-37(34,35)24-14-12-13-22(20-24)28(32)33/h12-18,20H,2-11,19,21H2,1H3,(H,30,31)(H,32,33)/b18-16+
InChIKeyZYYCOKJKRWEVBQ-FBMGVBCBSA-N
XLogP6.15
TPSA130.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.67
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

(E)-3-((((6-(2-Carboxyethenyl)-5-((8-(4-methoxyphenyl)octyl)oxy)-2-pyridinyl)methyl)thio)methyl)benzoic acid
CID 6435820
3-{6-(3-Amino-benzenesulfinylmethyl)-3-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-yl}-acrylic acid
CID 6439436
3-{6-(2-Carboxy-ethyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethylsulfanylmethyl}-benzoic acid
CID 10257351
3-{6-(2-Carboxy-ethyl)-5-[4-(4-methoxy-phenyl)-butoxy]-pyridin-2-ylmethylsulfanylmethyl}-benzoic acid
CID 10324028
(E)-3-{3-[4-(4-Methoxy-phenyl)-butoxy]-6-phenylsulfanylmethyl-pyridin-2-yl}-acrylic acid
CID 10694814
3-[6-(2-Carboxy-vinyl)-5-dodecyloxy-pyridin-2-ylmethoxy]-benzoic acid
CID 14977907
4-{6-((E)-2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethylsulfanylmethyl}-benzoic acid
CID 21765772
4-{6-((E)-2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethanesulfinylmethyl}-benzoic acid
CID 21765774
3-{2-[5-Methanesulfonyl-2-(benzyloxy)-phenyl]-5-methyl-pyrrol-1-yl}-benzoic acid
CID 44413102
3-{6-(2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethylsulfanyl}-benzoic acid
CID 9959228
3-[6-((E)-2-Carboxy-vinyl)-5-(8-phenyl-octyloxy)-pyridin-2-ylmethylsulfanylmethyl]-benzoic acid
CID 9984593
3-[6-((E)-2-Carboxy-vinyl)-5-(4-phenyl-butoxy)-pyridin-2-ylmethylsulfanylmethyl]-benzoic acid
CID 10050724

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfonyl]benzoic acid?
The IUPAC name of 3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfonyl]benzoic acid (CID 14977946) is 3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfonyl]benzoic acid is CCCCCCCCCCCCOc1ccc(CS(=O)(=O)c2cccc(C(=O)O)c2)nc1/C=C/C(=O)O.
What is the InChIKey of 3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfonyl]benzoic acid?
The InChIKey is ZYYCOKJKRWEVBQ-FBMGVBCBSA-N. The full InChI is InChI=1S/C28H37NO7S/c1-2-3-4-5-6-7-8-9-10-11-19-36-26-17-15-23(29-25(26)16-18-27(30)31)21-37(34,35)24-14-12-13-22(20-24)28(32)33/h12-18,20H,2-11,19,21H2,1H3,(H,30,31)(H,32,33)/b18-16+.
What are the key properties of 3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfonyl]benzoic acid?
3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfonyl]benzoic acid has a molecular weight of 531.67 g/mol, XLogP of 6.15, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 14977946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).