benzenesulfonic acid;bis(dodecane);dodecan-1-ol;oxotitanium;propane

C45H89O5STi-3 — CID 87804292

IUPACbenzenesulfonic acid;bis(dodecane);dodecan-1-ol;oxotitanium;propane
SMILESCCCCCCCCCCCCO.C[CH-]C.O=S(=O)(O)c1ccccc1.O=[Ti].[CH2-]CCCCCCCCCCC.[CH2-]CCCCCCCCCCC
InChIInChI=1S/C12H26O.2C12H25.C6H6O3S.C3H7.O.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13;2*1-3-5-7-9-11-12-10-8-6-4-2;7-10(8,9)6-4-2-1-3-5-6;1-3-2;;/h13H,2-12H2,1H3;2*1,3-12H2,2H3;1-5H,(H,7,8,9);3H,1-2H3;;/q;2*-1;;-1;;
InChIKeyIMNINPIGOKPRIG-UHFFFAOYSA-N
MW790.14 g/mol
LogP15.42
Rot. Bonds29

About benzenesulfonic acid;bis(dodecane);dodecan-1-ol;oxotitanium;propane

benzenesulfonic acid;bis(dodecane);dodecan-1-ol;oxotitanium;propane (PubChem CID 87804292) has the molecular formula C45H89O5STi-3 and a molecular weight of 790.14 g/mol. Its IUPAC name is benzenesulfonic acid;bis(dodecane);dodecan-1-ol;oxotitanium;propane.

Molecular Properties

Compound Namebenzenesulfonic acid;bis(dodecane);dodecan-1-ol;oxotitanium;propane
PubChem CID87804292
Molecular FormulaC45H89O5STi-3
Molecular Weight790.14 g/mol
Exact Mass789.59
IUPAC Namebenzenesulfonic acid;bis(dodecane);dodecan-1-ol;oxotitanium;propane
SMILESCCCCCCCCCCCCO.C[CH-]C.O=S(=O)(O)c1ccccc1.O=[Ti].[CH2-]CCCCCCCCCCC.[CH2-]CCCCCCCCCCC
InChIInChI=1S/C12H26O.2C12H25.C6H6O3S.C3H7.O.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13;2*1-3-5-7-9-11-12-10-8-6-4-2;7-10(8,9)6-4-2-1-3-5-6;1-3-2;;/h13H,2-12H2,1H3;2*1,3-12H2,2H3;1-5H,(H,7,8,9);3H,1-2H3;;/q;2*-1;;-1;;
InChIKeyIMNINPIGOKPRIG-UHFFFAOYSA-N
XLogP15.42
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.14
LogP ≤ 515.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 158304342
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CID 87738390
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CID 71361989
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CID 175280756
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CID 87092563
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CID 175334621
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CID 67710151
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CID 163447913

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;bis(dodecane);dodecan-1-ol;oxotitanium;propane?
The IUPAC name of benzenesulfonic acid;bis(dodecane);dodecan-1-ol;oxotitanium;propane (CID 87804292) is benzenesulfonic acid;bis(dodecane);dodecan-1-ol;oxotitanium;propane.
What is the SMILES notation for benzenesulfonic acid;bis(dodecane);dodecan-1-ol;oxotitanium;propane?
The canonical SMILES for benzenesulfonic acid;bis(dodecane);dodecan-1-ol;oxotitanium;propane is CCCCCCCCCCCCO.C[CH-]C.O=S(=O)(O)c1ccccc1.O=[Ti].[CH2-]CCCCCCCCCCC.[CH2-]CCCCCCCCCCC.
What is the InChIKey of benzenesulfonic acid;bis(dodecane);dodecan-1-ol;oxotitanium;propane?
The InChIKey is IMNINPIGOKPRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O.2C12H25.C6H6O3S.C3H7.O.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13;2*1-3-5-7-9-11-12-10-8-6-4-2;7-10(8,9)6-4-2-1-3-5-6;1-3-2;;/h13H,2-12H2,1H3;2*1,3-12H2,2H3;1-5H,(H,7,8,9);3H,1-2H3;;/q;2*-1;;-1;;.
What are the key properties of benzenesulfonic acid;bis(dodecane);dodecan-1-ol;oxotitanium;propane?
benzenesulfonic acid;bis(dodecane);dodecan-1-ol;oxotitanium;propane has a molecular weight of 790.14 g/mol, XLogP of 15.42, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;bis(dodecane);dodecan-1-ol;oxotitanium;propane is sourced from PubChem (CID 87804292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).