[(8E)-6,6-bis(benzenesulfonyl)-3,9-dimethyl-10-tributylstannyldeca-1,8-dien-3-yl] acetate

C38H58O6S2Sn — CID 10652890

IUPAC[(8E)-6,6-bis(benzenesulfonyl)-3,9-dimethyl-10-tributylstannyldeca-1,8-dien-3-yl] acetate
SMILESC=CC(C)(CCC(C/C=C(\C)C[Sn](CCCC)(CCCC)CCCC)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)OC(C)=O
InChIInChI=1S/C26H31O6S2.3C4H9.Sn/c1-6-25(5,32-22(4)27)19-20-26(18-17-21(2)3,33(28,29)23-13-9-7-10-14-23)34(30,31)24-15-11-8-12-16-24;3*1-3-4-2;/h6-17H,1-2,18-20H2,3-5H3;3*1,3-4H2,2H3;/b21-17-;;;;
InChIKeyBJKMYIWLSQGDEJ-NEHFJTNRSA-N
MW793.72 g/mol
LogP10.10
Rot. Bonds22

About [(8E)-6,6-bis(benzenesulfonyl)-3,9-dimethyl-10-tributylstannyldeca-1,8-dien-3-yl] acetate

[(8E)-6,6-bis(benzenesulfonyl)-3,9-dimethyl-10-tributylstannyldeca-1,8-dien-3-yl] acetate (PubChem CID 10652890) has the molecular formula C38H58O6S2Sn and a molecular weight of 793.72 g/mol. Its IUPAC name is [(8E)-6,6-bis(benzenesulfonyl)-3,9-dimethyl-10-tributylstannyldeca-1,8-dien-3-yl] acetate.

Molecular Properties

Compound Name[(8E)-6,6-bis(benzenesulfonyl)-3,9-dimethyl-10-tributylstannyldeca-1,8-dien-3-yl] acetate
PubChem CID10652890
Molecular FormulaC38H58O6S2Sn
Molecular Weight793.72 g/mol
Exact Mass794.27
IUPAC Name[(8E)-6,6-bis(benzenesulfonyl)-3,9-dimethyl-10-tributylstannyldeca-1,8-dien-3-yl] acetate
SMILESC=CC(C)(CCC(C/C=C(\C)C[Sn](CCCC)(CCCC)CCCC)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)OC(C)=O
InChIInChI=1S/C26H31O6S2.3C4H9.Sn/c1-6-25(5,32-22(4)27)19-20-26(18-17-21(2)3,33(28,29)23-13-9-7-10-14-23)34(30,31)24-15-11-8-12-16-24;3*1-3-4-2;/h6-17H,1-2,18-20H2,3-5H3;3*1,3-4H2,2H3;/b21-17-;;;;
InChIKeyBJKMYIWLSQGDEJ-NEHFJTNRSA-N
XLogP10.10
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.72
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(8E)-6,6-bis(benzenesulfonyl)-3,9-dimethyl-10-tributylstannyldeca-1,8-dien-3-yl] acetate?
The IUPAC name of [(8E)-6,6-bis(benzenesulfonyl)-3,9-dimethyl-10-tributylstannyldeca-1,8-dien-3-yl] acetate (CID 10652890) is [(8E)-6,6-bis(benzenesulfonyl)-3,9-dimethyl-10-tributylstannyldeca-1,8-dien-3-yl] acetate.
What is the SMILES notation for [(8E)-6,6-bis(benzenesulfonyl)-3,9-dimethyl-10-tributylstannyldeca-1,8-dien-3-yl] acetate?
The canonical SMILES for [(8E)-6,6-bis(benzenesulfonyl)-3,9-dimethyl-10-tributylstannyldeca-1,8-dien-3-yl] acetate is C=CC(C)(CCC(C/C=C(\C)C[Sn](CCCC)(CCCC)CCCC)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)OC(C)=O.
What is the InChIKey of [(8E)-6,6-bis(benzenesulfonyl)-3,9-dimethyl-10-tributylstannyldeca-1,8-dien-3-yl] acetate?
The InChIKey is BJKMYIWLSQGDEJ-NEHFJTNRSA-N. The full InChI is InChI=1S/C26H31O6S2.3C4H9.Sn/c1-6-25(5,32-22(4)27)19-20-26(18-17-21(2)3,33(28,29)23-13-9-7-10-14-23)34(30,31)24-15-11-8-12-16-24;3*1-3-4-2;/h6-17H,1-2,18-20H2,3-5H3;3*1,3-4H2,2H3;/b21-17-;;;;.
What are the key properties of [(8E)-6,6-bis(benzenesulfonyl)-3,9-dimethyl-10-tributylstannyldeca-1,8-dien-3-yl] acetate?
[(8E)-6,6-bis(benzenesulfonyl)-3,9-dimethyl-10-tributylstannyldeca-1,8-dien-3-yl] acetate has a molecular weight of 793.72 g/mol, XLogP of 10.10, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8E)-6,6-bis(benzenesulfonyl)-3,9-dimethyl-10-tributylstannyldeca-1,8-dien-3-yl] acetate is sourced from PubChem (CID 10652890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).