4-(benzenesulfonyl)-1,2-bis(bromomethyl)benzene

C14H12Br2O2S — CID 130298857

IUPAC4-(benzenesulfonyl)-1,2-bis(bromomethyl)benzene
SMILESO=S(=O)(c1ccccc1)c1ccc(CBr)c(CBr)c1
InChIInChI=1S/C14H12Br2O2S/c15-9-11-6-7-14(8-12(11)10-16)19(17,18)13-4-2-1-3-5-13/h1-8H,9-10H2
InChIKeyNIIYUSVCUFWINY-UHFFFAOYSA-N
MW404.12 g/mol
LogP4.31
Rot. Bonds4

About 4-(benzenesulfonyl)-1,2-bis(bromomethyl)benzene

4-(benzenesulfonyl)-1,2-bis(bromomethyl)benzene (PubChem CID 130298857) has the molecular formula C14H12Br2O2S and a molecular weight of 404.12 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-1,2-bis(bromomethyl)benzene.

Molecular Properties

Compound Name4-(benzenesulfonyl)-1,2-bis(bromomethyl)benzene
PubChem CID130298857
Molecular FormulaC14H12Br2O2S
Molecular Weight404.12 g/mol
Exact Mass401.89
IUPAC Name4-(benzenesulfonyl)-1,2-bis(bromomethyl)benzene
SMILESO=S(=O)(c1ccccc1)c1ccc(CBr)c(CBr)c1
InChIInChI=1S/C14H12Br2O2S/c15-9-11-6-7-14(8-12(11)10-16)19(17,18)13-4-2-1-3-5-13/h1-8H,9-10H2
InChIKeyNIIYUSVCUFWINY-UHFFFAOYSA-N
XLogP4.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.12
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-1,2-bis(bromomethyl)benzene?
The IUPAC name of 4-(benzenesulfonyl)-1,2-bis(bromomethyl)benzene (CID 130298857) is 4-(benzenesulfonyl)-1,2-bis(bromomethyl)benzene.
What is the SMILES notation for 4-(benzenesulfonyl)-1,2-bis(bromomethyl)benzene?
The canonical SMILES for 4-(benzenesulfonyl)-1,2-bis(bromomethyl)benzene is O=S(=O)(c1ccccc1)c1ccc(CBr)c(CBr)c1.
What is the InChIKey of 4-(benzenesulfonyl)-1,2-bis(bromomethyl)benzene?
The InChIKey is NIIYUSVCUFWINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2O2S/c15-9-11-6-7-14(8-12(11)10-16)19(17,18)13-4-2-1-3-5-13/h1-8H,9-10H2.
What are the key properties of 4-(benzenesulfonyl)-1,2-bis(bromomethyl)benzene?
4-(benzenesulfonyl)-1,2-bis(bromomethyl)benzene has a molecular weight of 404.12 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-1,2-bis(bromomethyl)benzene is sourced from PubChem (CID 130298857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).