7-(3-sulfinophenyl)heptanoic acid

C13H18O4S — CID 134260995

IUPAC7-(3-sulfinophenyl)heptanoic acid
SMILESO=C(O)CCCCCCc1cccc(S(=O)O)c1
InChIInChI=1S/C13H18O4S/c14-13(15)9-4-2-1-3-6-11-7-5-8-12(10-11)18(16)17/h5,7-8,10H,1-4,6,9H2,(H,14,15)(H,16,17)
InChIKeyFXLDHMCVKQIDEJ-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.84
Rot. Bonds8

About 7-(3-sulfinophenyl)heptanoic acid

7-(3-sulfinophenyl)heptanoic acid (PubChem CID 134260995) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 7-(3-sulfinophenyl)heptanoic acid.

Molecular Properties

Compound Name7-(3-sulfinophenyl)heptanoic acid
PubChem CID134260995
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name7-(3-sulfinophenyl)heptanoic acid
SMILESO=C(O)CCCCCCc1cccc(S(=O)O)c1
InChIInChI=1S/C13H18O4S/c14-13(15)9-4-2-1-3-6-11-7-5-8-12(10-11)18(16)17/h5,7-8,10H,1-4,6,9H2,(H,14,15)(H,16,17)
InChIKeyFXLDHMCVKQIDEJ-UHFFFAOYSA-N
XLogP2.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[3-(hydroxymethyl)phenyl]heptanoic acid
CID 174451541
15-(3-iodophenyl)pentadecanoic acid
CID 14771645
15-phenylpentadecanoic acid
CID 2737151
19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid
CID 175906228
sodium;hydride;12-phenyldodecanoic acid;selane
CID 174847736
sodium;hydride;15-phenylpentadecanoic acid;selane
CID 174846933
8-(3-nitrophenyl)octanoic acid
CID 57120738
6-(3,4-dichlorophenyl)hexanoic acid
CID 43446941
4-[3-(hydroxymethyl)phenyl]butanoic acid
CID 123133673
10-naphthalen-2-yldecanoic acid
CID 21478009
28-[3-(28-amino-28-oxooctacosyl)phenyl]octacosanamide
CID 139913046
15-(3-methylphenyl)pentadec-5-enoic acid
CID 54509091

Frequently Asked Questions

What is the IUPAC name of 7-(3-sulfinophenyl)heptanoic acid?
The IUPAC name of 7-(3-sulfinophenyl)heptanoic acid (CID 134260995) is 7-(3-sulfinophenyl)heptanoic acid.
What is the SMILES notation for 7-(3-sulfinophenyl)heptanoic acid?
The canonical SMILES for 7-(3-sulfinophenyl)heptanoic acid is O=C(O)CCCCCCc1cccc(S(=O)O)c1.
What is the InChIKey of 7-(3-sulfinophenyl)heptanoic acid?
The InChIKey is FXLDHMCVKQIDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c14-13(15)9-4-2-1-3-6-11-7-5-8-12(10-11)18(16)17/h5,7-8,10H,1-4,6,9H2,(H,14,15)(H,16,17).
What are the key properties of 7-(3-sulfinophenyl)heptanoic acid?
7-(3-sulfinophenyl)heptanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-sulfinophenyl)heptanoic acid is sourced from PubChem (CID 134260995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).