5-(2-phenyl-3-undec-10-enoxyphenoxy)heptane-1-sulfonic acid

C30H44O5S — CID 139944186

IUPAC5-(2-phenyl-3-undec-10-enoxyphenoxy)heptane-1-sulfonic acid
SMILESC=CCCCCCCCCCOc1cccc(OC(CC)CCCCS(=O)(=O)O)c1-c1ccccc1
InChIInChI=1S/C30H44O5S/c1-3-5-6-7-8-9-10-11-16-24-34-28-22-18-23-29(30(28)26-19-13-12-14-20-26)35-27(4-2)21-15-17-25-36(31,32)33/h3,12-14,18-20,22-23,27H,1,4-11,15-17,21,24-25H2,2H3,(H,31,32,33)
InChIKeyMZODMWIOAZBGAV-UHFFFAOYSA-N
MW516.74 g/mol
LogP8.25
Rot. Bonds20

About 5-(2-phenyl-3-undec-10-enoxyphenoxy)heptane-1-sulfonic acid

5-(2-phenyl-3-undec-10-enoxyphenoxy)heptane-1-sulfonic acid (PubChem CID 139944186) has the molecular formula C30H44O5S and a molecular weight of 516.74 g/mol. Its IUPAC name is 5-(2-phenyl-3-undec-10-enoxyphenoxy)heptane-1-sulfonic acid.

Molecular Properties

Compound Name5-(2-phenyl-3-undec-10-enoxyphenoxy)heptane-1-sulfonic acid
PubChem CID139944186
Molecular FormulaC30H44O5S
Molecular Weight516.74 g/mol
Exact Mass516.29
IUPAC Name5-(2-phenyl-3-undec-10-enoxyphenoxy)heptane-1-sulfonic acid
SMILESC=CCCCCCCCCCOc1cccc(OC(CC)CCCCS(=O)(=O)O)c1-c1ccccc1
InChIInChI=1S/C30H44O5S/c1-3-5-6-7-8-9-10-11-16-24-34-28-22-18-23-29(30(28)26-19-13-12-14-20-26)35-27(4-2)21-15-17-25-36(31,32)33/h3,12-14,18-20,22-23,27H,1,4-11,15-17,21,24-25H2,2H3,(H,31,32,33)
InChIKeyMZODMWIOAZBGAV-UHFFFAOYSA-N
XLogP8.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.74
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

10-(3-heptoxy-2-phenylphenoxy)decane-1-sulfonic acid
CID 139975263
9-(2-phenyl-3-undecoxyphenoxy)nonane-1-sulfonic acid
CID 139975240
1,3-bis(dec-9-enoxy)-2-phenylbenzene
CID 134837533
10-(3-dec-9-enoxy-2-phenylphenoxy)decylphosphonic acid
CID 139934497
6-(3-non-8-enoxy-2-phenylphenoxy)hexylphosphonic acid
CID 139934501
1-ethyl-2-hept-6-enoxybenzene
CID 107010566
4-undec-10-enoxybutane-1-sulfonic acid
CID 151809612
1-ethoxy-3-hexoxy-2-phenylbenzene
CID 141138385
N-ethyl-1-(2-hept-6-enoxyphenyl)propan-1-amine
CID 107006072
4-(2-aminophenoxy)butane-1-sulfonic acid
CID 18954137
(E)-3-(2-octadecan-3-yloxyphenyl)prop-2-enoic acid
CID 67842943
10-phenoxydecane-1-sulfonic acid
CID 58984193

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenyl-3-undec-10-enoxyphenoxy)heptane-1-sulfonic acid?
The IUPAC name of 5-(2-phenyl-3-undec-10-enoxyphenoxy)heptane-1-sulfonic acid (CID 139944186) is 5-(2-phenyl-3-undec-10-enoxyphenoxy)heptane-1-sulfonic acid.
What is the SMILES notation for 5-(2-phenyl-3-undec-10-enoxyphenoxy)heptane-1-sulfonic acid?
The canonical SMILES for 5-(2-phenyl-3-undec-10-enoxyphenoxy)heptane-1-sulfonic acid is C=CCCCCCCCCCOc1cccc(OC(CC)CCCCS(=O)(=O)O)c1-c1ccccc1.
What is the InChIKey of 5-(2-phenyl-3-undec-10-enoxyphenoxy)heptane-1-sulfonic acid?
The InChIKey is MZODMWIOAZBGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O5S/c1-3-5-6-7-8-9-10-11-16-24-34-28-22-18-23-29(30(28)26-19-13-12-14-20-26)35-27(4-2)21-15-17-25-36(31,32)33/h3,12-14,18-20,22-23,27H,1,4-11,15-17,21,24-25H2,2H3,(H,31,32,33).
What are the key properties of 5-(2-phenyl-3-undec-10-enoxyphenoxy)heptane-1-sulfonic acid?
5-(2-phenyl-3-undec-10-enoxyphenoxy)heptane-1-sulfonic acid has a molecular weight of 516.74 g/mol, XLogP of 8.25, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenyl-3-undec-10-enoxyphenoxy)heptane-1-sulfonic acid is sourced from PubChem (CID 139944186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).