bis(dodecane-1-sulfinate);dodecane-1-sulfonic acid;oxotitanium(2+);propan-2-ol

C39H84O9S3Ti — CID 87081362

IUPACbis(dodecane-1-sulfinate);dodecane-1-sulfonic acid;oxotitanium(2+);propan-2-ol
SMILESCC(C)O.CCCCCCCCCCCCS(=O)(=O)O.CCCCCCCCCCCCS(=O)[O-].CCCCCCCCCCCCS(=O)[O-].O=[Ti+2]
InChIInChI=1S/C12H26O3S.2C12H26O2S.C3H8O.O.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;2*1-2-3-4-5-6-7-8-9-10-11-12-15(13)14;1-3(2)4;;/h2-12H2,1H3,(H,13,14,15);2*2-12H2,1H3,(H,13,14);3-4H,1-2H3;;/q;;;;;+2/p-2
InChIKeyUZVBWTIRIUPDMP-UHFFFAOYSA-L
MW841.16 g/mol
LogP11.63
Rot. Bonds33

About bis(dodecane-1-sulfinate);dodecane-1-sulfonic acid;oxotitanium(2+);propan-2-ol

bis(dodecane-1-sulfinate);dodecane-1-sulfonic acid;oxotitanium(2+);propan-2-ol (PubChem CID 87081362) has the molecular formula C39H84O9S3Ti and a molecular weight of 841.16 g/mol. Its IUPAC name is bis(dodecane-1-sulfinate);dodecane-1-sulfonic acid;oxotitanium(2+);propan-2-ol.

Molecular Properties

Compound Namebis(dodecane-1-sulfinate);dodecane-1-sulfonic acid;oxotitanium(2+);propan-2-ol
PubChem CID87081362
Molecular FormulaC39H84O9S3Ti
Molecular Weight841.16 g/mol
Exact Mass840.48
IUPAC Namebis(dodecane-1-sulfinate);dodecane-1-sulfonic acid;oxotitanium(2+);propan-2-ol
SMILESCC(C)O.CCCCCCCCCCCCS(=O)(=O)O.CCCCCCCCCCCCS(=O)[O-].CCCCCCCCCCCCS(=O)[O-].O=[Ti+2]
InChIInChI=1S/C12H26O3S.2C12H26O2S.C3H8O.O.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;2*1-2-3-4-5-6-7-8-9-10-11-12-15(13)14;1-3(2)4;;/h2-12H2,1H3,(H,13,14,15);2*2-12H2,1H3,(H,13,14);3-4H,1-2H3;;/q;;;;;+2/p-2
InChIKeyUZVBWTIRIUPDMP-UHFFFAOYSA-L
XLogP11.63
TPSA171.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.16
LogP ≤ 511.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-sulfobutane-1-sulfinate
CID 123879345
lithium octadecane-1-sulfinate
CID 23714371
silver dodecane-1-sulfinate
CID 86740193
decane-1-sulfonic acid
CID 157391186
sodium nonane-1-sulfinate
CID 86740195
copper;dodecane-1-sulfonic acid
CID 87837218
CID 87263567
CID 87263567
azanium octadecane-1-sulfonic acid
CID 20560144
decane-1-sulfonic acid;silver
CID 72587294
azane;octadecane-1-sulfonic acid
CID 173437409
magnesium;dodecane-1-sulfonic acid;hydride
CID 173017577
magnesium;hydride;triacontane-1-sulfonic acid
CID 173018039

Frequently Asked Questions

What is the IUPAC name of bis(dodecane-1-sulfinate);dodecane-1-sulfonic acid;oxotitanium(2+);propan-2-ol?
The IUPAC name of bis(dodecane-1-sulfinate);dodecane-1-sulfonic acid;oxotitanium(2+);propan-2-ol (CID 87081362) is bis(dodecane-1-sulfinate);dodecane-1-sulfonic acid;oxotitanium(2+);propan-2-ol.
What is the SMILES notation for bis(dodecane-1-sulfinate);dodecane-1-sulfonic acid;oxotitanium(2+);propan-2-ol?
The canonical SMILES for bis(dodecane-1-sulfinate);dodecane-1-sulfonic acid;oxotitanium(2+);propan-2-ol is CC(C)O.CCCCCCCCCCCCS(=O)(=O)O.CCCCCCCCCCCCS(=O)[O-].CCCCCCCCCCCCS(=O)[O-].O=[Ti+2].
What is the InChIKey of bis(dodecane-1-sulfinate);dodecane-1-sulfonic acid;oxotitanium(2+);propan-2-ol?
The InChIKey is UZVBWTIRIUPDMP-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H26O3S.2C12H26O2S.C3H8O.O.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;2*1-2-3-4-5-6-7-8-9-10-11-12-15(13)14;1-3(2)4;;/h2-12H2,1H3,(H,13,14,15);2*2-12H2,1H3,(H,13,14);3-4H,1-2H3;;/q;;;;;+2/p-2.
What are the key properties of bis(dodecane-1-sulfinate);dodecane-1-sulfonic acid;oxotitanium(2+);propan-2-ol?
bis(dodecane-1-sulfinate);dodecane-1-sulfonic acid;oxotitanium(2+);propan-2-ol has a molecular weight of 841.16 g/mol, XLogP of 11.63, 33 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dodecane-1-sulfinate);dodecane-1-sulfonic acid;oxotitanium(2+);propan-2-ol is sourced from PubChem (CID 87081362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).