1-chloro-3-heptan-3-ylsulfonylbenzene

C13H19ClO2S — CID 154972471

IUPAC1-chloro-3-heptan-3-ylsulfonylbenzene
SMILESCCCCC(CC)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H19ClO2S/c1-3-5-8-12(4-2)17(15,16)13-9-6-7-11(14)10-13/h6-7,9-10,12H,3-5,8H2,1-2H3
InChIKeyIYIPZCVOHOQLIY-UHFFFAOYSA-N
MW274.81 g/mol
LogP4.08
Rot. Bonds6

About 1-chloro-3-heptan-3-ylsulfonylbenzene

1-chloro-3-heptan-3-ylsulfonylbenzene (PubChem CID 154972471) has the molecular formula C13H19ClO2S and a molecular weight of 274.81 g/mol. Its IUPAC name is 1-chloro-3-heptan-3-ylsulfonylbenzene.

Molecular Properties

Compound Name1-chloro-3-heptan-3-ylsulfonylbenzene
PubChem CID154972471
Molecular FormulaC13H19ClO2S
Molecular Weight274.81 g/mol
Exact Mass274.08
IUPAC Name1-chloro-3-heptan-3-ylsulfonylbenzene
SMILESCCCCC(CC)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H19ClO2S/c1-3-5-8-12(4-2)17(15,16)13-9-6-7-11(14)10-13/h6-7,9-10,12H,3-5,8H2,1-2H3
InChIKeyIYIPZCVOHOQLIY-UHFFFAOYSA-N
XLogP4.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.81
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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propyl 3-chlorobenzenesulfonate
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CID 64675422
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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-heptan-3-ylsulfonylbenzene?
The IUPAC name of 1-chloro-3-heptan-3-ylsulfonylbenzene (CID 154972471) is 1-chloro-3-heptan-3-ylsulfonylbenzene.
What is the SMILES notation for 1-chloro-3-heptan-3-ylsulfonylbenzene?
The canonical SMILES for 1-chloro-3-heptan-3-ylsulfonylbenzene is CCCCC(CC)S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-heptan-3-ylsulfonylbenzene?
The InChIKey is IYIPZCVOHOQLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2S/c1-3-5-8-12(4-2)17(15,16)13-9-6-7-11(14)10-13/h6-7,9-10,12H,3-5,8H2,1-2H3.
What are the key properties of 1-chloro-3-heptan-3-ylsulfonylbenzene?
1-chloro-3-heptan-3-ylsulfonylbenzene has a molecular weight of 274.81 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-heptan-3-ylsulfonylbenzene is sourced from PubChem (CID 154972471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).