tributyl-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]stannane

C28H41NO3SSn — CID 59364221

IUPACtributyl-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(OC)cc12
InChIInChI=1S/C16H14NO3S.3C4H9.Sn/c1-12-3-6-15(7-4-12)21(18,19)17-10-9-13-11-14(20-2)5-8-16(13)17;3*1-3-4-2;/h3-8,10-11H,1-2H3;3*1,3-4H2,2H3;
InChIKeyHTTFFUDAMUBEST-UHFFFAOYSA-N
MW590.42 g/mol
LogP7.25
Rot. Bonds13

About tributyl-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]stannane

tributyl-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]stannane (PubChem CID 59364221) has the molecular formula C28H41NO3SSn and a molecular weight of 590.42 g/mol. Its IUPAC name is tributyl-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]stannane.

Molecular Properties

Compound Nametributyl-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]stannane
PubChem CID59364221
Molecular FormulaC28H41NO3SSn
Molecular Weight590.42 g/mol
Exact Mass591.18
IUPAC Nametributyl-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(OC)cc12
InChIInChI=1S/C16H14NO3S.3C4H9.Sn/c1-12-3-6-15(7-4-12)21(18,19)17-10-9-13-11-14(20-2)5-8-16(13)17;3*1-3-4-2;/h3-8,10-11H,1-2H3;3*1,3-4H2,2H3;
InChIKeyHTTFFUDAMUBEST-UHFFFAOYSA-N
XLogP7.25
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.42
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tributyl-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]stannane?
The IUPAC name of tributyl-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]stannane (CID 59364221) is tributyl-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]stannane.
What is the SMILES notation for tributyl-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]stannane?
The canonical SMILES for tributyl-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]stannane is CCCC[Sn](CCCC)(CCCC)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(OC)cc12.
What is the InChIKey of tributyl-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]stannane?
The InChIKey is HTTFFUDAMUBEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14NO3S.3C4H9.Sn/c1-12-3-6-15(7-4-12)21(18,19)17-10-9-13-11-14(20-2)5-8-16(13)17;3*1-3-4-2;/h3-8,10-11H,1-2H3;3*1,3-4H2,2H3;.
What are the key properties of tributyl-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]stannane?
tributyl-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]stannane has a molecular weight of 590.42 g/mol, XLogP of 7.25, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]stannane is sourced from PubChem (CID 59364221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).