20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one;oxotitanium

C26H45NO6STi — CID 20539765

IUPAC20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one;oxotitanium
SMILESNc1ccc(S(=O)(=O)CCCCCCCCCCCCCCCCCC(=O)C(O)CO)cc1.O=[Ti]
InChIInChI=1S/C26H45NO5S.O.Ti/c27-23-17-19-24(20-18-23)33(31,32)21-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-25(29)26(30)22-28;;/h17-20,26,28,30H,1-16,21-22,27H2;;
InChIKeyPZRUQMZFRLJJPH-UHFFFAOYSA-N
MW547.58 g/mol
LogP5.09
Rot. Bonds21

About 20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one;oxotitanium

20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one;oxotitanium (PubChem CID 20539765) has the molecular formula C26H45NO6STi and a molecular weight of 547.58 g/mol. Its IUPAC name is 20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one;oxotitanium.

Molecular Properties

Compound Name20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one;oxotitanium
PubChem CID20539765
Molecular FormulaC26H45NO6STi
Molecular Weight547.58 g/mol
Exact Mass547.24
IUPAC Name20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one;oxotitanium
SMILESNc1ccc(S(=O)(=O)CCCCCCCCCCCCCCCCCC(=O)C(O)CO)cc1.O=[Ti]
InChIInChI=1S/C26H45NO5S.O.Ti/c27-23-17-19-24(20-18-23)33(31,32)21-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-25(29)26(30)22-28;;/h17-20,26,28,30H,1-16,21-22,27H2;;
InChIKeyPZRUQMZFRLJJPH-UHFFFAOYSA-N
XLogP5.09
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one;oxotitanium?
The IUPAC name of 20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one;oxotitanium (CID 20539765) is 20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one;oxotitanium.
What is the SMILES notation for 20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one;oxotitanium?
The canonical SMILES for 20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one;oxotitanium is Nc1ccc(S(=O)(=O)CCCCCCCCCCCCCCCCCC(=O)C(O)CO)cc1.O=[Ti].
What is the InChIKey of 20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one;oxotitanium?
The InChIKey is PZRUQMZFRLJJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO5S.O.Ti/c27-23-17-19-24(20-18-23)33(31,32)21-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-25(29)26(30)22-28;;/h17-20,26,28,30H,1-16,21-22,27H2;;.
What are the key properties of 20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one;oxotitanium?
20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one;oxotitanium has a molecular weight of 547.58 g/mol, XLogP of 5.09, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one;oxotitanium is sourced from PubChem (CID 20539765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).