2-(4-methoxycarbonylphenyl)sulfanyl-6-oxoheptanoic acid

C15H18O5S — CID 139771420

IUPAC2-(4-methoxycarbonylphenyl)sulfanyl-6-oxoheptanoic acid
SMILESCOC(=O)c1ccc(SC(CCCC(C)=O)C(=O)O)cc1
InChIInChI=1S/C15H18O5S/c1-10(16)4-3-5-13(14(17)18)21-12-8-6-11(7-9-12)15(19)20-2/h6-9,13H,3-5H2,1-2H3,(H,17,18)
InChIKeyYXVMGYLYUMIYRD-UHFFFAOYSA-N
MW310.37 g/mol
LogP2.78
Rot. Bonds8

About 2-(4-methoxycarbonylphenyl)sulfanyl-6-oxoheptanoic acid

2-(4-methoxycarbonylphenyl)sulfanyl-6-oxoheptanoic acid (PubChem CID 139771420) has the molecular formula C15H18O5S and a molecular weight of 310.37 g/mol. Its IUPAC name is 2-(4-methoxycarbonylphenyl)sulfanyl-6-oxoheptanoic acid.

Molecular Properties

Compound Name2-(4-methoxycarbonylphenyl)sulfanyl-6-oxoheptanoic acid
PubChem CID139771420
Molecular FormulaC15H18O5S
Molecular Weight310.37 g/mol
Exact Mass310.09
IUPAC Name2-(4-methoxycarbonylphenyl)sulfanyl-6-oxoheptanoic acid
SMILESCOC(=O)c1ccc(SC(CCCC(C)=O)C(=O)O)cc1
InChIInChI=1S/C15H18O5S/c1-10(16)4-3-5-13(14(17)18)21-12-8-6-11(7-9-12)15(19)20-2/h6-9,13H,3-5H2,1-2H3,(H,17,18)
InChIKeyYXVMGYLYUMIYRD-UHFFFAOYSA-N
XLogP2.78
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-methoxycarbonylphenyl)methyl]-6-oxoheptanoic acid
CID 139771422
methyl 4-(4-oxopentoxy)benzoate
CID 67943009
(2R)-2-(4-methoxyphenyl)sulfanyloctanoic acid
CID 129386650
2-phenylsulfanylheptanoic acid
CID 57359587
2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid
CID 150848084
2-(4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid
CID 23047903
methyl 4-[4-(6-oxoheptyl)phenyl]benzoate
CID 142052369
methyl 4-[(1S)-1-phenylsulfanylethyl]benzoate
CID 129404975
4-(1-carboxy-3-methylbutyl)sulfanylbenzoic acid
CID 138533167
methyl 2-phenylsulfanylhexanoate
CID 12957041
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 5-naphthalen-2-ylsulfanyl-6-oxoheptanoate
CID 19877611

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxycarbonylphenyl)sulfanyl-6-oxoheptanoic acid?
The IUPAC name of 2-(4-methoxycarbonylphenyl)sulfanyl-6-oxoheptanoic acid (CID 139771420) is 2-(4-methoxycarbonylphenyl)sulfanyl-6-oxoheptanoic acid.
What is the SMILES notation for 2-(4-methoxycarbonylphenyl)sulfanyl-6-oxoheptanoic acid?
The canonical SMILES for 2-(4-methoxycarbonylphenyl)sulfanyl-6-oxoheptanoic acid is COC(=O)c1ccc(SC(CCCC(C)=O)C(=O)O)cc1.
What is the InChIKey of 2-(4-methoxycarbonylphenyl)sulfanyl-6-oxoheptanoic acid?
The InChIKey is YXVMGYLYUMIYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5S/c1-10(16)4-3-5-13(14(17)18)21-12-8-6-11(7-9-12)15(19)20-2/h6-9,13H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 2-(4-methoxycarbonylphenyl)sulfanyl-6-oxoheptanoic acid?
2-(4-methoxycarbonylphenyl)sulfanyl-6-oxoheptanoic acid has a molecular weight of 310.37 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxycarbonylphenyl)sulfanyl-6-oxoheptanoic acid is sourced from PubChem (CID 139771420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).