(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-tributylstannane

C27H41NO2SSn — CID 21220316

IUPAC(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-tributylstannane
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc2c(c1)CN(S(=O)(=O)Cc1ccccc1)C2
InChIInChI=1S/C15H14NO2S.3C4H9.Sn/c17-19(18,12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-16;3*1-3-4-2;/h1-4,6-9H,10-12H2;3*1,3-4H2,2H3;
InChIKeyGLVJMLZIYGZAQZ-UHFFFAOYSA-N
MW562.41 g/mol
LogP6.59
Rot. Bonds13

About (2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-tributylstannane

(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-tributylstannane (PubChem CID 21220316) has the molecular formula C27H41NO2SSn and a molecular weight of 562.41 g/mol. Its IUPAC name is (2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-tributylstannane.

Molecular Properties

Compound Name(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-tributylstannane
PubChem CID21220316
Molecular FormulaC27H41NO2SSn
Molecular Weight562.41 g/mol
Exact Mass563.19
IUPAC Name(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-tributylstannane
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc2c(c1)CN(S(=O)(=O)Cc1ccccc1)C2
InChIInChI=1S/C15H14NO2S.3C4H9.Sn/c17-19(18,12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-16;3*1-3-4-2;/h1-4,6-9H,10-12H2;3*1,3-4H2,2H3;
InChIKeyGLVJMLZIYGZAQZ-UHFFFAOYSA-N
XLogP6.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.41
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-tributylstannane?
The IUPAC name of (2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-tributylstannane (CID 21220316) is (2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-tributylstannane.
What is the SMILES notation for (2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-tributylstannane?
The canonical SMILES for (2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-tributylstannane is CCCC[Sn](CCCC)(CCCC)c1ccc2c(c1)CN(S(=O)(=O)Cc1ccccc1)C2.
What is the InChIKey of (2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-tributylstannane?
The InChIKey is GLVJMLZIYGZAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14NO2S.3C4H9.Sn/c17-19(18,12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-16;3*1-3-4-2;/h1-4,6-9H,10-12H2;3*1,3-4H2,2H3;.
What are the key properties of (2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-tributylstannane?
(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-tributylstannane has a molecular weight of 562.41 g/mol, XLogP of 6.59, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-tributylstannane is sourced from PubChem (CID 21220316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).