1-bromo-4-[(3S)-3-methylheptan-3-yl]sulfonylbenzene

C14H21BrO2S — CID 70835976

IUPAC1-bromo-4-[(3S)-3-methylheptan-3-yl]sulfonylbenzene
SMILESCCCC[C@](C)(CC)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H21BrO2S/c1-4-6-11-14(3,5-2)18(16,17)13-9-7-12(15)8-10-13/h7-10H,4-6,11H2,1-3H3/t14-/m0/s1
InChIKeyRKAWMNOQOOSSBP-AWEZNQCLSA-N
MW333.29 g/mol
LogP4.58
Rot. Bonds6

About 1-bromo-4-[(3S)-3-methylheptan-3-yl]sulfonylbenzene

1-bromo-4-[(3S)-3-methylheptan-3-yl]sulfonylbenzene (PubChem CID 70835976) has the molecular formula C14H21BrO2S and a molecular weight of 333.29 g/mol. Its IUPAC name is 1-bromo-4-[(3S)-3-methylheptan-3-yl]sulfonylbenzene.

Molecular Properties

Compound Name1-bromo-4-[(3S)-3-methylheptan-3-yl]sulfonylbenzene
PubChem CID70835976
Molecular FormulaC14H21BrO2S
Molecular Weight333.29 g/mol
Exact Mass332.04
IUPAC Name1-bromo-4-[(3S)-3-methylheptan-3-yl]sulfonylbenzene
SMILESCCCC[C@](C)(CC)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H21BrO2S/c1-4-6-11-14(3,5-2)18(16,17)13-9-7-12(15)8-10-13/h7-10H,4-6,11H2,1-3H3/t14-/m0/s1
InChIKeyRKAWMNOQOOSSBP-AWEZNQCLSA-N
XLogP4.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(3S)-3-methylheptan-3-yl]sulfonylbenzene?
The IUPAC name of 1-bromo-4-[(3S)-3-methylheptan-3-yl]sulfonylbenzene (CID 70835976) is 1-bromo-4-[(3S)-3-methylheptan-3-yl]sulfonylbenzene.
What is the SMILES notation for 1-bromo-4-[(3S)-3-methylheptan-3-yl]sulfonylbenzene?
The canonical SMILES for 1-bromo-4-[(3S)-3-methylheptan-3-yl]sulfonylbenzene is CCCC[C@](C)(CC)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[(3S)-3-methylheptan-3-yl]sulfonylbenzene?
The InChIKey is RKAWMNOQOOSSBP-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H21BrO2S/c1-4-6-11-14(3,5-2)18(16,17)13-9-7-12(15)8-10-13/h7-10H,4-6,11H2,1-3H3/t14-/m0/s1.
What are the key properties of 1-bromo-4-[(3S)-3-methylheptan-3-yl]sulfonylbenzene?
1-bromo-4-[(3S)-3-methylheptan-3-yl]sulfonylbenzene has a molecular weight of 333.29 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(3S)-3-methylheptan-3-yl]sulfonylbenzene is sourced from PubChem (CID 70835976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).