2-[4-(bromomethyl)phenyl]sulfonylnaphthalene

C17H13BrO2S — CID 54331291

IUPAC2-[4-(bromomethyl)phenyl]sulfonylnaphthalene
SMILESO=S(=O)(c1ccc(CBr)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C17H13BrO2S/c18-12-13-5-8-16(9-6-13)21(19,20)17-10-7-14-3-1-2-4-15(14)11-17/h1-11H,12H2
InChIKeySYNLKYAZHAVAOV-UHFFFAOYSA-N
MW361.26 g/mol
LogP4.57
Rot. Bonds3

About 2-[4-(bromomethyl)phenyl]sulfonylnaphthalene

2-[4-(bromomethyl)phenyl]sulfonylnaphthalene (PubChem CID 54331291) has the molecular formula C17H13BrO2S and a molecular weight of 361.26 g/mol. Its IUPAC name is 2-[4-(bromomethyl)phenyl]sulfonylnaphthalene.

Molecular Properties

Compound Name2-[4-(bromomethyl)phenyl]sulfonylnaphthalene
PubChem CID54331291
Molecular FormulaC17H13BrO2S
Molecular Weight361.26 g/mol
Exact Mass359.98
IUPAC Name2-[4-(bromomethyl)phenyl]sulfonylnaphthalene
SMILESO=S(=O)(c1ccc(CBr)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C17H13BrO2S/c18-12-13-5-8-16(9-6-13)21(19,20)17-10-7-14-3-1-2-4-15(14)11-17/h1-11H,12H2
InChIKeySYNLKYAZHAVAOV-UHFFFAOYSA-N
XLogP4.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4-methylphenyl)methyl]phenyl]sulfonylnaphthalene
CID 54552474
2-(4-chlorophenyl)sulfonylnaphthalene
CID 2506576
2-(bromomethyl)naphthalene;hydrobromide
CID 158623865
2-[2-[4-(bromomethyl)phenyl]ethynyl]naphthalene
CID 170457112
4-(benzenesulfonyl)-1,2-bis(bromomethyl)benzene
CID 130298857
N-(2-bromoethyl)naphthalene-2-sulfonamide
CID 4737381
naphthalene-2-sulfonic acid
CID 8420
2-[[4-(bromomethyl)phenyl]sulfanylmethyl]naphthalene
CID 172559837
naphthalene-2-sulfonic acid;zinc
CID 87263273
CID 88530425
CID 88530425
CID 87246277
CID 87246277
2-[4-(bromomethyl)phenyl]-5-naphthalen-2-yl-1,3,4-oxadiazole
CID 141345170

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)phenyl]sulfonylnaphthalene?
The IUPAC name of 2-[4-(bromomethyl)phenyl]sulfonylnaphthalene (CID 54331291) is 2-[4-(bromomethyl)phenyl]sulfonylnaphthalene.
What is the SMILES notation for 2-[4-(bromomethyl)phenyl]sulfonylnaphthalene?
The canonical SMILES for 2-[4-(bromomethyl)phenyl]sulfonylnaphthalene is O=S(=O)(c1ccc(CBr)cc1)c1ccc2ccccc2c1.
What is the InChIKey of 2-[4-(bromomethyl)phenyl]sulfonylnaphthalene?
The InChIKey is SYNLKYAZHAVAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO2S/c18-12-13-5-8-16(9-6-13)21(19,20)17-10-7-14-3-1-2-4-15(14)11-17/h1-11H,12H2.
What are the key properties of 2-[4-(bromomethyl)phenyl]sulfonylnaphthalene?
2-[4-(bromomethyl)phenyl]sulfonylnaphthalene has a molecular weight of 361.26 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)phenyl]sulfonylnaphthalene is sourced from PubChem (CID 54331291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).