1-bromo-3-(3-ethylpentan-3-ylsulfonylmethyl)-2-methylbenzene

C15H23BrO2S — CID 100640924

IUPAC1-bromo-3-(3-ethylpentan-3-ylsulfonylmethyl)-2-methylbenzene
SMILESCCC(CC)(CC)S(=O)(=O)Cc1cccc(Br)c1C
InChIInChI=1S/C15H23BrO2S/c1-5-15(6-2,7-3)19(17,18)11-13-9-8-10-14(16)12(13)4/h8-10H,5-7,11H2,1-4H3
InChIKeyFSYYBCPAXBRLIO-UHFFFAOYSA-N
MW347.32 g/mol
LogP4.64
Rot. Bonds6

About 1-bromo-3-(3-ethylpentan-3-ylsulfonylmethyl)-2-methylbenzene

1-bromo-3-(3-ethylpentan-3-ylsulfonylmethyl)-2-methylbenzene (PubChem CID 100640924) has the molecular formula C15H23BrO2S and a molecular weight of 347.32 g/mol. Its IUPAC name is 1-bromo-3-(3-ethylpentan-3-ylsulfonylmethyl)-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-3-(3-ethylpentan-3-ylsulfonylmethyl)-2-methylbenzene
PubChem CID100640924
Molecular FormulaC15H23BrO2S
Molecular Weight347.32 g/mol
Exact Mass346.06
IUPAC Name1-bromo-3-(3-ethylpentan-3-ylsulfonylmethyl)-2-methylbenzene
SMILESCCC(CC)(CC)S(=O)(=O)Cc1cccc(Br)c1C
InChIInChI=1S/C15H23BrO2S/c1-5-15(6-2,7-3)19(17,18)11-13-9-8-10-14(16)12(13)4/h8-10H,5-7,11H2,1-4H3
InChIKeyFSYYBCPAXBRLIO-UHFFFAOYSA-N
XLogP4.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-ethylpentan-3-ylsulfonylmethyl)-2-methylbenzene?
The IUPAC name of 1-bromo-3-(3-ethylpentan-3-ylsulfonylmethyl)-2-methylbenzene (CID 100640924) is 1-bromo-3-(3-ethylpentan-3-ylsulfonylmethyl)-2-methylbenzene.
What is the SMILES notation for 1-bromo-3-(3-ethylpentan-3-ylsulfonylmethyl)-2-methylbenzene?
The canonical SMILES for 1-bromo-3-(3-ethylpentan-3-ylsulfonylmethyl)-2-methylbenzene is CCC(CC)(CC)S(=O)(=O)Cc1cccc(Br)c1C.
What is the InChIKey of 1-bromo-3-(3-ethylpentan-3-ylsulfonylmethyl)-2-methylbenzene?
The InChIKey is FSYYBCPAXBRLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO2S/c1-5-15(6-2,7-3)19(17,18)11-13-9-8-10-14(16)12(13)4/h8-10H,5-7,11H2,1-4H3.
What are the key properties of 1-bromo-3-(3-ethylpentan-3-ylsulfonylmethyl)-2-methylbenzene?
1-bromo-3-(3-ethylpentan-3-ylsulfonylmethyl)-2-methylbenzene has a molecular weight of 347.32 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-ethylpentan-3-ylsulfonylmethyl)-2-methylbenzene is sourced from PubChem (CID 100640924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).