2-(3-bromo-4-methoxyphenyl)sulfonylacetonitrile

C9H8BrNO3S — CID 116853688

IUPAC2-(3-bromo-4-methoxyphenyl)sulfonylacetonitrile
SMILESCOc1ccc(S(=O)(=O)CC#N)cc1Br
InChIInChI=1S/C9H8BrNO3S/c1-14-9-3-2-7(6-8(9)10)15(12,13)5-4-11/h2-3,6H,5H2,1H3
InChIKeyLGVNFBROFZPHBM-UHFFFAOYSA-N
MW290.14 g/mol
LogP1.75
Rot. Bonds3

About 2-(3-bromo-4-methoxyphenyl)sulfonylacetonitrile

2-(3-bromo-4-methoxyphenyl)sulfonylacetonitrile (PubChem CID 116853688) has the molecular formula C9H8BrNO3S and a molecular weight of 290.14 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)sulfonylacetonitrile
PubChem CID116853688
Molecular FormulaC9H8BrNO3S
Molecular Weight290.14 g/mol
Exact Mass288.94
IUPAC Name2-(3-bromo-4-methoxyphenyl)sulfonylacetonitrile
SMILESCOc1ccc(S(=O)(=O)CC#N)cc1Br
InChIInChI=1S/C9H8BrNO3S/c1-14-9-3-2-7(6-8(9)10)15(12,13)5-4-11/h2-3,6H,5H2,1H3
InChIKeyLGVNFBROFZPHBM-UHFFFAOYSA-N
XLogP1.75
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.14
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromo-4-methoxyphenyl)sulfonyl-N-methylethanamine
CID 116853368
2-bromo-4-(cyclobutylmethylsulfonyl)-1-methoxybenzene
CID 170744006
3-bromo-4-methoxybenzenesulfonic acid;hydrochloride
CID 174435857
3-bromo-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 2880554
3-bromo-5-[(3-bromo-4-methoxyphenyl)sulfonylmethyl]-1H-pyridin-4-one
CID 159436186
2-(2-methoxy-4,5-dimethylphenyl)sulfonylacetonitrile
CID 28753057
3-bromo-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 2263565
3-bromo-4-methoxy-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 39361432
3-(3-ethyl-4-methoxyphenyl)sulfonylpropanenitrile
CID 116855311
3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 28956911
2-(4-chloro-3-methylphenyl)sulfonylacetonitrile
CID 28753060
4-(3-bromo-4-methoxyphenyl)benzenesulfonamide
CID 57313510

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)sulfonylacetonitrile?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)sulfonylacetonitrile (CID 116853688) is 2-(3-bromo-4-methoxyphenyl)sulfonylacetonitrile.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)sulfonylacetonitrile?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)sulfonylacetonitrile is COc1ccc(S(=O)(=O)CC#N)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)sulfonylacetonitrile?
The InChIKey is LGVNFBROFZPHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3S/c1-14-9-3-2-7(6-8(9)10)15(12,13)5-4-11/h2-3,6H,5H2,1H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)sulfonylacetonitrile?
2-(3-bromo-4-methoxyphenyl)sulfonylacetonitrile has a molecular weight of 290.14 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)sulfonylacetonitrile is sourced from PubChem (CID 116853688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).