2-(4-ethoxyphenoxy)-5-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonate

C34H49N2O6S- — CID 91971085

IUPAC2-(4-ethoxyphenoxy)-5-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonate
SMILESCCCCCCCCCCCCCCCCCc1cc(=O)n(-c2ccc(Oc3ccc(OCC)cc3)c(S(=O)(=O)[O-])c2)[nH]1
InChIInChI=1S/C34H50N2O6S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-26-34(37)36(35-28)29-20-25-32(33(27-29)43(38,39)40)42-31-23-21-30(22-24-31)41-4-2/h20-27,35H,3-19H2,1-2H3,(H,38,39,40)/p-1
InChIKeyVCJYOCUJYYEKCC-UHFFFAOYSA-M
MW613.84 g/mol
LogP8.67
Rot. Bonds22

About 2-(4-ethoxyphenoxy)-5-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonate

2-(4-ethoxyphenoxy)-5-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonate (PubChem CID 91971085) has the molecular formula C34H49N2O6S- and a molecular weight of 613.84 g/mol. Its IUPAC name is 2-(4-ethoxyphenoxy)-5-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonate.

Molecular Properties

Compound Name2-(4-ethoxyphenoxy)-5-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonate
PubChem CID91971085
Molecular FormulaC34H49N2O6S-
Molecular Weight613.84 g/mol
Exact Mass613.33
IUPAC Name2-(4-ethoxyphenoxy)-5-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonate
SMILESCCCCCCCCCCCCCCCCCc1cc(=O)n(-c2ccc(Oc3ccc(OCC)cc3)c(S(=O)(=O)[O-])c2)[nH]1
InChIInChI=1S/C34H50N2O6S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-26-34(37)36(35-28)29-20-25-32(33(27-29)43(38,39)40)42-31-23-21-30(22-24-31)41-4-2/h20-27,35H,3-19H2,1-2H3,(H,38,39,40)/p-1
InChIKeyVCJYOCUJYYEKCC-UHFFFAOYSA-M
XLogP8.67
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.84
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 54373489
sodium 2-(4-dodecylphenoxy)benzenesulfonate
CID 23710651
disodium;3-nonyl-4-phenoxybenzene-1,2-disulfonate
CID 23198636
calcium 5-dodecyl-2-(3-sulfonatophenoxy)benzenesulfonate
CID 58843945
2-(4-pentan-2-ylphenyl)-5-pentyl-1H-pyrazol-3-one
CID 20559293
4-(3-oxo-5-pentyl-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid
CID 22755175
2-(4-dodecylphenoxy)-5-hydroxybenzenesulfonic acid
CID 101296012
sodium 4-(4-heptylphenoxy)-3-sulfophenolate
CID 101291809
sodium 4-(2-sulfo-4-undecylphenoxy)phenolate
CID 101295471
5-pentyl-2-pyridin-2-yl-1H-pyrazol-3-one
CID 18780322
5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101294992
5-[5-heptadecyl-4-[(3-hydroxyphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]-2-phenoxybenzenesulfonic acid
CID 136628415

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenoxy)-5-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonate?
The IUPAC name of 2-(4-ethoxyphenoxy)-5-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonate (CID 91971085) is 2-(4-ethoxyphenoxy)-5-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonate.
What is the SMILES notation for 2-(4-ethoxyphenoxy)-5-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonate?
The canonical SMILES for 2-(4-ethoxyphenoxy)-5-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonate is CCCCCCCCCCCCCCCCCc1cc(=O)n(-c2ccc(Oc3ccc(OCC)cc3)c(S(=O)(=O)[O-])c2)[nH]1.
What is the InChIKey of 2-(4-ethoxyphenoxy)-5-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonate?
The InChIKey is VCJYOCUJYYEKCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H50N2O6S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-26-34(37)36(35-28)29-20-25-32(33(27-29)43(38,39)40)42-31-23-21-30(22-24-31)41-4-2/h20-27,35H,3-19H2,1-2H3,(H,38,39,40)/p-1.
What are the key properties of 2-(4-ethoxyphenoxy)-5-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonate?
2-(4-ethoxyphenoxy)-5-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonate has a molecular weight of 613.84 g/mol, XLogP of 8.67, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenoxy)-5-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonate is sourced from PubChem (CID 91971085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).