6-chloro-2-cyclohexyl-3-oxo-1H-isoindole-5-sulfonyl chloride

C14H15Cl2NO3S — CID 134990448

IUPAC6-chloro-2-cyclohexyl-3-oxo-1H-isoindole-5-sulfonyl chloride
SMILESO=C1c2cc(S(=O)(=O)Cl)c(Cl)cc2CN1C1CCCCC1
InChIInChI=1S/C14H15Cl2NO3S/c15-12-6-9-8-17(10-4-2-1-3-5-10)14(18)11(9)7-13(12)21(16,19)20/h6-7,10H,1-5,8H2
InChIKeyILXGSOOBMXPZAI-UHFFFAOYSA-N
MW348.25 g/mol
LogP3.56
Rot. Bonds2

About 6-chloro-2-cyclohexyl-3-oxo-1H-isoindole-5-sulfonyl chloride

6-chloro-2-cyclohexyl-3-oxo-1H-isoindole-5-sulfonyl chloride (PubChem CID 134990448) has the molecular formula C14H15Cl2NO3S and a molecular weight of 348.25 g/mol. Its IUPAC name is 6-chloro-2-cyclohexyl-3-oxo-1H-isoindole-5-sulfonyl chloride.

Molecular Properties

Compound Name6-chloro-2-cyclohexyl-3-oxo-1H-isoindole-5-sulfonyl chloride
PubChem CID134990448
Molecular FormulaC14H15Cl2NO3S
Molecular Weight348.25 g/mol
Exact Mass347.01
IUPAC Name6-chloro-2-cyclohexyl-3-oxo-1H-isoindole-5-sulfonyl chloride
SMILESO=C1c2cc(S(=O)(=O)Cl)c(Cl)cc2CN1C1CCCCC1
InChIInChI=1S/C14H15Cl2NO3S/c15-12-6-9-8-17(10-4-2-1-3-5-10)14(18)11(9)7-13(12)21(16,19)20/h6-7,10H,1-5,8H2
InChIKeyILXGSOOBMXPZAI-UHFFFAOYSA-N
XLogP3.56
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-cyclohexyl-3-oxo-1H-isoindole-5-sulfonyl chloride?
The IUPAC name of 6-chloro-2-cyclohexyl-3-oxo-1H-isoindole-5-sulfonyl chloride (CID 134990448) is 6-chloro-2-cyclohexyl-3-oxo-1H-isoindole-5-sulfonyl chloride.
What is the SMILES notation for 6-chloro-2-cyclohexyl-3-oxo-1H-isoindole-5-sulfonyl chloride?
The canonical SMILES for 6-chloro-2-cyclohexyl-3-oxo-1H-isoindole-5-sulfonyl chloride is O=C1c2cc(S(=O)(=O)Cl)c(Cl)cc2CN1C1CCCCC1.
What is the InChIKey of 6-chloro-2-cyclohexyl-3-oxo-1H-isoindole-5-sulfonyl chloride?
The InChIKey is ILXGSOOBMXPZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO3S/c15-12-6-9-8-17(10-4-2-1-3-5-10)14(18)11(9)7-13(12)21(16,19)20/h6-7,10H,1-5,8H2.
What are the key properties of 6-chloro-2-cyclohexyl-3-oxo-1H-isoindole-5-sulfonyl chloride?
6-chloro-2-cyclohexyl-3-oxo-1H-isoindole-5-sulfonyl chloride has a molecular weight of 348.25 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-cyclohexyl-3-oxo-1H-isoindole-5-sulfonyl chloride is sourced from PubChem (CID 134990448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).