[1-(bromomethyl)biphenylen-2-yl] benzenesulfonate

C19H13BrO3S — CID 10916405

IUPAC[1-(bromomethyl)biphenylen-2-yl] benzenesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1CBr)-c1ccccc1-2)c1ccccc1
InChIInChI=1S/C19H13BrO3S/c20-12-17-18(23-24(21,22)13-6-2-1-3-7-13)11-10-16-14-8-4-5-9-15(14)19(16)17/h1-11H,12H2
InChIKeyFPPVTQNGWRYITD-UHFFFAOYSA-N
MW401.28 g/mol
LogP5.00
Rot. Bonds4

About [1-(bromomethyl)biphenylen-2-yl] benzenesulfonate

[1-(bromomethyl)biphenylen-2-yl] benzenesulfonate (PubChem CID 10916405) has the molecular formula C19H13BrO3S and a molecular weight of 401.28 g/mol. Its IUPAC name is [1-(bromomethyl)biphenylen-2-yl] benzenesulfonate.

Molecular Properties

Compound Name[1-(bromomethyl)biphenylen-2-yl] benzenesulfonate
PubChem CID10916405
Molecular FormulaC19H13BrO3S
Molecular Weight401.28 g/mol
Exact Mass399.98
IUPAC Name[1-(bromomethyl)biphenylen-2-yl] benzenesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1CBr)-c1ccccc1-2)c1ccccc1
InChIInChI=1S/C19H13BrO3S/c20-12-17-18(23-24(21,22)13-6-2-1-3-7-13)11-10-16-14-8-4-5-9-15(14)19(16)17/h1-11H,12H2
InChIKeyFPPVTQNGWRYITD-UHFFFAOYSA-N
XLogP5.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-[2-(2-iodophenyl)-2-oxoethyl]biphenylen-2-yl] benzenesulfonate
CID 10864582
(9,10-dioxoanthracen-1-yl) benzenesulfonate
CID 14493643
[5-(bromomethyl)quinolin-8-yl] benzenesulfonate
CID 10714644
[4-(2-bromoacetyl)-2-methoxyphenyl] benzenesulfonate
CID 56994030
2-bromoethyl benzenesulfonate
CID 3253796
CID 172684660
CID 172684660
(2-chlorophenyl) benzenesulfonate
CID 21122233
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) benzenesulfonate
CID 101078204
(2,5-dichlorophenyl) benzenesulfonate
CID 2193430
(2-propylphenyl) benzenesulfonate
CID 19966677
[2-(2-phenylethoxy)phenyl] benzenesulfonate
CID 91312372
(8-aminonaphthalen-1-yl) benzenesulfonate
CID 160741097

Frequently Asked Questions

What is the IUPAC name of [1-(bromomethyl)biphenylen-2-yl] benzenesulfonate?
The IUPAC name of [1-(bromomethyl)biphenylen-2-yl] benzenesulfonate (CID 10916405) is [1-(bromomethyl)biphenylen-2-yl] benzenesulfonate.
What is the SMILES notation for [1-(bromomethyl)biphenylen-2-yl] benzenesulfonate?
The canonical SMILES for [1-(bromomethyl)biphenylen-2-yl] benzenesulfonate is O=S(=O)(Oc1ccc2c(c1CBr)-c1ccccc1-2)c1ccccc1.
What is the InChIKey of [1-(bromomethyl)biphenylen-2-yl] benzenesulfonate?
The InChIKey is FPPVTQNGWRYITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrO3S/c20-12-17-18(23-24(21,22)13-6-2-1-3-7-13)11-10-16-14-8-4-5-9-15(14)19(16)17/h1-11H,12H2.
What are the key properties of [1-(bromomethyl)biphenylen-2-yl] benzenesulfonate?
[1-(bromomethyl)biphenylen-2-yl] benzenesulfonate has a molecular weight of 401.28 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(bromomethyl)biphenylen-2-yl] benzenesulfonate is sourced from PubChem (CID 10916405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).