phenyl dodecane-1-sulfonate;titanium

C18H30O3STi — CID 174899934

IUPACphenyl dodecane-1-sulfonate;titanium
SMILESCCCCCCCCCCCCS(=O)(=O)Oc1ccccc1.[Ti]
InChIInChI=1S/C18H30O3S.Ti/c1-2-3-4-5-6-7-8-9-10-14-17-22(19,20)21-18-15-12-11-13-16-18;/h11-13,15-16H,2-10,14,17H2,1H3;
InChIKeyFYXAHXWILJFBER-UHFFFAOYSA-N
MW374.37 g/mol
LogP5.31
Rot. Bonds13

About phenyl dodecane-1-sulfonate;titanium

phenyl dodecane-1-sulfonate;titanium (PubChem CID 174899934) has the molecular formula C18H30O3STi and a molecular weight of 374.37 g/mol. Its IUPAC name is phenyl dodecane-1-sulfonate;titanium.

Molecular Properties

Compound Namephenyl dodecane-1-sulfonate;titanium
PubChem CID174899934
Molecular FormulaC18H30O3STi
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Namephenyl dodecane-1-sulfonate;titanium
SMILESCCCCCCCCCCCCS(=O)(=O)Oc1ccccc1.[Ti]
InChIInChI=1S/C18H30O3S.Ti/c1-2-3-4-5-6-7-8-9-10-14-17-22(19,20)21-18-15-12-11-13-16-18;/h11-13,15-16H,2-10,14,17H2,1H3;
InChIKeyFYXAHXWILJFBER-UHFFFAOYSA-N
XLogP5.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.37
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;oxirane;phenyl dodecane-1-sulfonate
CID 174794479
phenylsulfanylbenzene;(4-phenylsulfanylphenyl) octane-1-sulfonate
CID 87453116
[4-[N-methyl-4-(N-methylanilino)anilino]phenyl] octane-1-sulfonate
CID 19763206
(4-methylphenyl) decane-1-sulfonate
CID 87380183
phenyl 3-methyldodecane-1-sulfonate
CID 57290544
[3,5-bis(phenoxymethyl)phenyl] hexadecane-1-sulfonate
CID 101019941
sodium;hydride;phenyl propane-1-sulfonate
CID 174291671
diphenyl ethane-1,2-disulfonate
CID 4219954
phenyl 5-cyanopentane-1-sulfonate
CID 11459445
3-phenoxypropyl pentane-1-sulfonate
CID 143878300
dodecyl phenyl sulfate
CID 14931957
phenyl undecyl sulfate
CID 154488683

Frequently Asked Questions

What is the IUPAC name of phenyl dodecane-1-sulfonate;titanium?
The IUPAC name of phenyl dodecane-1-sulfonate;titanium (CID 174899934) is phenyl dodecane-1-sulfonate;titanium.
What is the SMILES notation for phenyl dodecane-1-sulfonate;titanium?
The canonical SMILES for phenyl dodecane-1-sulfonate;titanium is CCCCCCCCCCCCS(=O)(=O)Oc1ccccc1.[Ti].
What is the InChIKey of phenyl dodecane-1-sulfonate;titanium?
The InChIKey is FYXAHXWILJFBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.Ti/c1-2-3-4-5-6-7-8-9-10-14-17-22(19,20)21-18-15-12-11-13-16-18;/h11-13,15-16H,2-10,14,17H2,1H3;.
What are the key properties of phenyl dodecane-1-sulfonate;titanium?
phenyl dodecane-1-sulfonate;titanium has a molecular weight of 374.37 g/mol, XLogP of 5.31, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl dodecane-1-sulfonate;titanium is sourced from PubChem (CID 174899934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).