tributyl-[1-(4-methylphenyl)sulfonyl-3-phenylmethoxypyrazol-4-yl]stannane

C29H42N2O3SSn — CID 67014928

IUPACtributyl-[1-(4-methylphenyl)sulfonyl-3-phenylmethoxypyrazol-4-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1cn(S(=O)(=O)c2ccc(C)cc2)nc1OCc1ccccc1
InChIInChI=1S/C17H15N2O3S.3C4H9.Sn/c1-14-7-9-16(10-8-14)23(20,21)19-12-11-17(18-19)22-13-15-5-3-2-4-6-15;3*1-3-4-2;/h2-10,12H,13H2,1H3;3*1,3-4H2,2H3;
InChIKeyNBQOTLIJOLQFHH-UHFFFAOYSA-N
MW617.44 g/mol
LogP7.06
Rot. Bonds15

About tributyl-[1-(4-methylphenyl)sulfonyl-3-phenylmethoxypyrazol-4-yl]stannane

tributyl-[1-(4-methylphenyl)sulfonyl-3-phenylmethoxypyrazol-4-yl]stannane (PubChem CID 67014928) has the molecular formula C29H42N2O3SSn and a molecular weight of 617.44 g/mol. Its IUPAC name is tributyl-[1-(4-methylphenyl)sulfonyl-3-phenylmethoxypyrazol-4-yl]stannane.

Molecular Properties

Compound Nametributyl-[1-(4-methylphenyl)sulfonyl-3-phenylmethoxypyrazol-4-yl]stannane
PubChem CID67014928
Molecular FormulaC29H42N2O3SSn
Molecular Weight617.44 g/mol
Exact Mass618.19
IUPAC Nametributyl-[1-(4-methylphenyl)sulfonyl-3-phenylmethoxypyrazol-4-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1cn(S(=O)(=O)c2ccc(C)cc2)nc1OCc1ccccc1
InChIInChI=1S/C17H15N2O3S.3C4H9.Sn/c1-14-7-9-16(10-8-14)23(20,21)19-12-11-17(18-19)22-13-15-5-3-2-4-6-15;3*1-3-4-2;/h2-10,12H,13H2,1H3;3*1,3-4H2,2H3;
InChIKeyNBQOTLIJOLQFHH-UHFFFAOYSA-N
XLogP7.06
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.44
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tributyl-[1-(4-methylphenyl)sulfonyl-3-phenylmethoxypyrazol-4-yl]stannane?
The IUPAC name of tributyl-[1-(4-methylphenyl)sulfonyl-3-phenylmethoxypyrazol-4-yl]stannane (CID 67014928) is tributyl-[1-(4-methylphenyl)sulfonyl-3-phenylmethoxypyrazol-4-yl]stannane.
What is the SMILES notation for tributyl-[1-(4-methylphenyl)sulfonyl-3-phenylmethoxypyrazol-4-yl]stannane?
The canonical SMILES for tributyl-[1-(4-methylphenyl)sulfonyl-3-phenylmethoxypyrazol-4-yl]stannane is CCCC[Sn](CCCC)(CCCC)c1cn(S(=O)(=O)c2ccc(C)cc2)nc1OCc1ccccc1.
What is the InChIKey of tributyl-[1-(4-methylphenyl)sulfonyl-3-phenylmethoxypyrazol-4-yl]stannane?
The InChIKey is NBQOTLIJOLQFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N2O3S.3C4H9.Sn/c1-14-7-9-16(10-8-14)23(20,21)19-12-11-17(18-19)22-13-15-5-3-2-4-6-15;3*1-3-4-2;/h2-10,12H,13H2,1H3;3*1,3-4H2,2H3;.
What are the key properties of tributyl-[1-(4-methylphenyl)sulfonyl-3-phenylmethoxypyrazol-4-yl]stannane?
tributyl-[1-(4-methylphenyl)sulfonyl-3-phenylmethoxypyrazol-4-yl]stannane has a molecular weight of 617.44 g/mol, XLogP of 7.06, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[1-(4-methylphenyl)sulfonyl-3-phenylmethoxypyrazol-4-yl]stannane is sourced from PubChem (CID 67014928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).