4-[(4R)-4-(2-hexadecoxyphenyl)-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid

C31H44N2O5S — CID 98144705

IUPAC4-[(4R)-4-(2-hexadecoxyphenyl)-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCOc1ccccc1[C@@H]1C=NN(c2ccc(S(=O)(=O)O)cc2)C1=O
InChIInChI=1S/C31H44N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-38-30-19-16-15-18-28(30)29-25-32-33(31(29)34)26-20-22-27(23-21-26)39(35,36)37/h15-16,18-23,25,29H,2-14,17,24H2,1H3,(H,35,36,37)/t29-/m0/s1
InChIKeyYJPOGYNOFMQAQV-LJAQVGFWSA-N
MW556.77 g/mol
LogP7.91
Rot. Bonds19

About 4-[(4R)-4-(2-hexadecoxyphenyl)-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid

4-[(4R)-4-(2-hexadecoxyphenyl)-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid (PubChem CID 98144705) has the molecular formula C31H44N2O5S and a molecular weight of 556.77 g/mol. Its IUPAC name is 4-[(4R)-4-(2-hexadecoxyphenyl)-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(4R)-4-(2-hexadecoxyphenyl)-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
PubChem CID98144705
Molecular FormulaC31H44N2O5S
Molecular Weight556.77 g/mol
Exact Mass556.30
IUPAC Name4-[(4R)-4-(2-hexadecoxyphenyl)-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCOc1ccccc1[C@@H]1C=NN(c2ccc(S(=O)(=O)O)cc2)C1=O
InChIInChI=1S/C31H44N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-38-30-19-16-15-18-28(30)29-25-32-33(31(29)34)26-20-22-27(23-21-26)39(35,36)37/h15-16,18-23,25,29H,2-14,17,24H2,1H3,(H,35,36,37)/t29-/m0/s1
InChIKeyYJPOGYNOFMQAQV-LJAQVGFWSA-N
XLogP7.91
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.77
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-octadecoxybenzenesulfonic acid
CID 154123523
4-hexoxy-3-methylbenzenesulfonic acid
CID 87682084
(2-dodecoxyphenyl)methanesulfonic acid
CID 87286295
4-[(4R)-3-heptyl-4-nitroso-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 95704899
benzenesulfonic acid;nonane
CID 158294552
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
3,4,5-tridodecoxybenzenesulfonic acid
CID 102452900
4-[(4-amino-3-dodecoxy-9,10-dioxoanthracen-1-yl)amino]benzenesulfonic acid
CID 3019955
2-butoxybenzenesulfonic acid
CID 22564598
azane;4-(4-pentoxyphenoxy)benzenesulfonic acid
CID 173280419

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-4-(2-hexadecoxyphenyl)-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?
The IUPAC name of 4-[(4R)-4-(2-hexadecoxyphenyl)-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid (CID 98144705) is 4-[(4R)-4-(2-hexadecoxyphenyl)-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[(4R)-4-(2-hexadecoxyphenyl)-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?
The canonical SMILES for 4-[(4R)-4-(2-hexadecoxyphenyl)-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid is CCCCCCCCCCCCCCCCOc1ccccc1[C@@H]1C=NN(c2ccc(S(=O)(=O)O)cc2)C1=O.
What is the InChIKey of 4-[(4R)-4-(2-hexadecoxyphenyl)-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?
The InChIKey is YJPOGYNOFMQAQV-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H44N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-38-30-19-16-15-18-28(30)29-25-32-33(31(29)34)26-20-22-27(23-21-26)39(35,36)37/h15-16,18-23,25,29H,2-14,17,24H2,1H3,(H,35,36,37)/t29-/m0/s1.
What are the key properties of 4-[(4R)-4-(2-hexadecoxyphenyl)-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?
4-[(4R)-4-(2-hexadecoxyphenyl)-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid has a molecular weight of 556.77 g/mol, XLogP of 7.91, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-4-(2-hexadecoxyphenyl)-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid is sourced from PubChem (CID 98144705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).