(2-bromo-4-nitrophenyl) (4-cyanophenyl)methanesulfonate

C14H9BrN2O5S — CID 166208579

IUPAC(2-bromo-4-nitrophenyl) (4-cyanophenyl)methanesulfonate
SMILESN#Cc1ccc(CS(=O)(=O)Oc2ccc([N+](=O)[O-])cc2Br)cc1
InChIInChI=1S/C14H9BrN2O5S/c15-13-7-12(17(18)19)5-6-14(13)22-23(20,21)9-11-3-1-10(8-16)2-4-11/h1-7H,9H2
InChIKeyGIGWEJWORRJQLI-UHFFFAOYSA-N
MW397.21 g/mol
LogP3.14
Rot. Bonds5

About (2-bromo-4-nitrophenyl) (4-cyanophenyl)methanesulfonate

(2-bromo-4-nitrophenyl) (4-cyanophenyl)methanesulfonate (PubChem CID 166208579) has the molecular formula C14H9BrN2O5S and a molecular weight of 397.21 g/mol. Its IUPAC name is (2-bromo-4-nitrophenyl) (4-cyanophenyl)methanesulfonate.

Molecular Properties

Compound Name(2-bromo-4-nitrophenyl) (4-cyanophenyl)methanesulfonate
PubChem CID166208579
Molecular FormulaC14H9BrN2O5S
Molecular Weight397.21 g/mol
Exact Mass395.94
IUPAC Name(2-bromo-4-nitrophenyl) (4-cyanophenyl)methanesulfonate
SMILESN#Cc1ccc(CS(=O)(=O)Oc2ccc([N+](=O)[O-])cc2Br)cc1
InChIInChI=1S/C14H9BrN2O5S/c15-13-7-12(17(18)19)5-6-14(13)22-23(20,21)9-11-3-1-10(8-16)2-4-11/h1-7H,9H2
InChIKeyGIGWEJWORRJQLI-UHFFFAOYSA-N
XLogP3.14
TPSA110.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.21
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 82785694
(2-cyanophenyl) (4-bromo-3-hydroxyphenyl)methanesulfonate
CID 139047942
[4-[(4-benzylsulfonyloxy-3-nitrophenyl)methyl]-2-nitrophenyl] phenylmethanesulfonate
CID 177309938
4-[(3-bromo-6-nitro-1-benzofuran-2-yl)methyl]benzonitrile
CID 23302474
(2-propan-2-ylphenyl) (4-nitrophenyl)methanesulfonate
CID 78858107
2-(2-bromo-4-nitrophenoxy)ethanamine;hydrochloride
CID 138985745
4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]benzonitrile
CID 60918995
(4-cyanophenyl) (3,4-dichlorophenyl)methanesulfonate
CID 56514564
4-[(2-chloro-5-nitrophenyl)methoxy]benzonitrile
CID 43169197
2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline
CID 43790254
3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzonitrile
CID 91685887
4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile
CID 2636007

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-nitrophenyl) (4-cyanophenyl)methanesulfonate?
The IUPAC name of (2-bromo-4-nitrophenyl) (4-cyanophenyl)methanesulfonate (CID 166208579) is (2-bromo-4-nitrophenyl) (4-cyanophenyl)methanesulfonate.
What is the SMILES notation for (2-bromo-4-nitrophenyl) (4-cyanophenyl)methanesulfonate?
The canonical SMILES for (2-bromo-4-nitrophenyl) (4-cyanophenyl)methanesulfonate is N#Cc1ccc(CS(=O)(=O)Oc2ccc([N+](=O)[O-])cc2Br)cc1.
What is the InChIKey of (2-bromo-4-nitrophenyl) (4-cyanophenyl)methanesulfonate?
The InChIKey is GIGWEJWORRJQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O5S/c15-13-7-12(17(18)19)5-6-14(13)22-23(20,21)9-11-3-1-10(8-16)2-4-11/h1-7H,9H2.
What are the key properties of (2-bromo-4-nitrophenyl) (4-cyanophenyl)methanesulfonate?
(2-bromo-4-nitrophenyl) (4-cyanophenyl)methanesulfonate has a molecular weight of 397.21 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-nitrophenyl) (4-cyanophenyl)methanesulfonate is sourced from PubChem (CID 166208579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).