14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol;oxotitanium

C26H39NO7S2Ti — CID 87919917

IUPAC14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol;oxotitanium
SMILESNc1ccc(S(=O)(=O)CCCCCCCCCCCCC(O)C(O)S(=O)(=O)c2ccccc2)cc1.O=[Ti]
InChIInChI=1S/C26H39NO6S2.O.Ti/c27-22-17-19-23(20-18-22)34(30,31)21-13-8-6-4-2-1-3-5-7-12-16-25(28)26(29)35(32,33)24-14-10-9-11-15-24;;/h9-11,14-15,17-20,25-26,28-29H,1-8,12-13,16,21,27H2;;
InChIKeyBTZRFGUGDXJTHP-UHFFFAOYSA-N
MW589.60 g/mol
LogP4.37
Rot. Bonds17

About 14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol;oxotitanium

14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol;oxotitanium (PubChem CID 87919917) has the molecular formula C26H39NO7S2Ti and a molecular weight of 589.60 g/mol. Its IUPAC name is 14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol;oxotitanium.

Molecular Properties

Compound Name14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol;oxotitanium
PubChem CID87919917
Molecular FormulaC26H39NO7S2Ti
Molecular Weight589.60 g/mol
Exact Mass589.16
IUPAC Name14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol;oxotitanium
SMILESNc1ccc(S(=O)(=O)CCCCCCCCCCCCC(O)C(O)S(=O)(=O)c2ccccc2)cc1.O=[Ti]
InChIInChI=1S/C26H39NO6S2.O.Ti/c27-22-17-19-23(20-18-22)34(30,31)21-13-8-6-4-2-1-3-5-7-12-16-25(28)26(29)35(32,33)24-14-10-9-11-15-24;;/h9-11,14-15,17-20,25-26,28-29H,1-8,12-13,16,21,27H2;;
InChIKeyBTZRFGUGDXJTHP-UHFFFAOYSA-N
XLogP4.37
TPSA151.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.60
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol;oxotitanium?
The IUPAC name of 14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol;oxotitanium (CID 87919917) is 14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol;oxotitanium.
What is the SMILES notation for 14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol;oxotitanium?
The canonical SMILES for 14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol;oxotitanium is Nc1ccc(S(=O)(=O)CCCCCCCCCCCCC(O)C(O)S(=O)(=O)c2ccccc2)cc1.O=[Ti].
What is the InChIKey of 14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol;oxotitanium?
The InChIKey is BTZRFGUGDXJTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO6S2.O.Ti/c27-22-17-19-23(20-18-22)34(30,31)21-13-8-6-4-2-1-3-5-7-12-16-25(28)26(29)35(32,33)24-14-10-9-11-15-24;;/h9-11,14-15,17-20,25-26,28-29H,1-8,12-13,16,21,27H2;;.
What are the key properties of 14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol;oxotitanium?
14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol;oxotitanium has a molecular weight of 589.60 g/mol, XLogP of 4.37, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol;oxotitanium is sourced from PubChem (CID 87919917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).