2-(benzenesulfonyl)-2-[2,2-bis(benzenesulfonyl)ethyl]hepta-5,6-dienenitrile

C27H25NO6S3 — CID 10721512

IUPAC2-(benzenesulfonyl)-2-[2,2-bis(benzenesulfonyl)ethyl]hepta-5,6-dienenitrile
SMILESC=C=CCCC(C#N)(CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H25NO6S3/c1-2-3-13-20-27(22-28,37(33,34)25-18-11-6-12-19-25)21-26(35(29,30)23-14-7-4-8-15-23)36(31,32)24-16-9-5-10-17-24/h3-12,14-19,26H,1,13,20-21H2
InChIKeyBTMGQSJWTQQXGJ-UHFFFAOYSA-N
MW555.70 g/mol
LogP4.51
Rot. Bonds11

About 2-(benzenesulfonyl)-2-[2,2-bis(benzenesulfonyl)ethyl]hepta-5,6-dienenitrile

2-(benzenesulfonyl)-2-[2,2-bis(benzenesulfonyl)ethyl]hepta-5,6-dienenitrile (PubChem CID 10721512) has the molecular formula C27H25NO6S3 and a molecular weight of 555.70 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-[2,2-bis(benzenesulfonyl)ethyl]hepta-5,6-dienenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-[2,2-bis(benzenesulfonyl)ethyl]hepta-5,6-dienenitrile
PubChem CID10721512
Molecular FormulaC27H25NO6S3
Molecular Weight555.70 g/mol
Exact Mass555.08
IUPAC Name2-(benzenesulfonyl)-2-[2,2-bis(benzenesulfonyl)ethyl]hepta-5,6-dienenitrile
SMILESC=C=CCCC(C#N)(CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H25NO6S3/c1-2-3-13-20-27(22-28,37(33,34)25-18-11-6-12-19-25)21-26(35(29,30)23-14-7-4-8-15-23)36(31,32)24-16-9-5-10-17-24/h3-12,14-19,26H,1,13,20-21H2
InChIKeyBTMGQSJWTQQXGJ-UHFFFAOYSA-N
XLogP4.51
TPSA126.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.70
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-[2,2-bis(benzenesulfonyl)ethyl]hepta-5,6-dienenitrile?
The IUPAC name of 2-(benzenesulfonyl)-2-[2,2-bis(benzenesulfonyl)ethyl]hepta-5,6-dienenitrile (CID 10721512) is 2-(benzenesulfonyl)-2-[2,2-bis(benzenesulfonyl)ethyl]hepta-5,6-dienenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-2-[2,2-bis(benzenesulfonyl)ethyl]hepta-5,6-dienenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-2-[2,2-bis(benzenesulfonyl)ethyl]hepta-5,6-dienenitrile is C=C=CCCC(C#N)(CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-[2,2-bis(benzenesulfonyl)ethyl]hepta-5,6-dienenitrile?
The InChIKey is BTMGQSJWTQQXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6S3/c1-2-3-13-20-27(22-28,37(33,34)25-18-11-6-12-19-25)21-26(35(29,30)23-14-7-4-8-15-23)36(31,32)24-16-9-5-10-17-24/h3-12,14-19,26H,1,13,20-21H2.
What are the key properties of 2-(benzenesulfonyl)-2-[2,2-bis(benzenesulfonyl)ethyl]hepta-5,6-dienenitrile?
2-(benzenesulfonyl)-2-[2,2-bis(benzenesulfonyl)ethyl]hepta-5,6-dienenitrile has a molecular weight of 555.70 g/mol, XLogP of 4.51, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-[2,2-bis(benzenesulfonyl)ethyl]hepta-5,6-dienenitrile is sourced from PubChem (CID 10721512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).