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

C14H9BrClNO3S — CID 75396168

IUPAC(4-cyanophenyl) (2-bromo-4-chlorophenyl)methanesulfonate
SMILESN#Cc1ccc(OS(=O)(=O)Cc2ccc(Cl)cc2Br)cc1
InChIInChI=1S/C14H9BrClNO3S/c15-14-7-12(16)4-3-11(14)9-21(18,19)20-13-5-1-10(8-17)2-6-13/h1-7H,9H2
InChIKeyHPWAYWPYVXJSPS-UHFFFAOYSA-N
MW386.65 g/mol
LogP3.88
Rot. Bonds4

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

(4-cyanophenyl) (2-bromo-4-chlorophenyl)methanesulfonate (PubChem CID 75396168) has the molecular formula C14H9BrClNO3S and a molecular weight of 386.65 g/mol. Its IUPAC name is (4-cyanophenyl) (2-bromo-4-chlorophenyl)methanesulfonate.

Molecular Properties

Compound Name(4-cyanophenyl) (2-bromo-4-chlorophenyl)methanesulfonate
PubChem CID75396168
Molecular FormulaC14H9BrClNO3S
Molecular Weight386.65 g/mol
Exact Mass384.92
IUPAC Name(4-cyanophenyl) (2-bromo-4-chlorophenyl)methanesulfonate
SMILESN#Cc1ccc(OS(=O)(=O)Cc2ccc(Cl)cc2Br)cc1
InChIInChI=1S/C14H9BrClNO3S/c15-14-7-12(16)4-3-11(14)9-21(18,19)20-13-5-1-10(8-17)2-6-13/h1-7H,9H2
InChIKeyHPWAYWPYVXJSPS-UHFFFAOYSA-N
XLogP3.88
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.65
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) (3,4-dichlorophenyl)methanesulfonate
CID 56514564
(2-bromo-4-chlorophenyl)methanesulfonamide
CID 71683198
4-[5-chloro-2-(hydroxymethyl)phenoxy]benzonitrile
CID 114846043
4-[(2,5-dichlorophenyl)methoxy]benzonitrile
CID 65317709
4-[(2-bromo-5-chlorophenyl)methylamino]benzonitrile
CID 66159273
(4-cyanophenyl) 2,4,5-trichlorobenzenesulfonate
CID 2725580
4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114481493
4-[2-(2,4-dichlorophenyl)-2-oxoethoxy]benzonitrile
CID 7818712
N'-[2-(4-cyanophenoxy)acetyl]-2-(2,4-dichlorophenyl)acetohydrazide
CID 7978491
(2-bromo-4-chlorophenyl) 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate
CID 24663805
3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile
CID 43722738
4-[(2-bromo-4-chloroanilino)methyl]benzonitrile
CID 81262865

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) (2-bromo-4-chlorophenyl)methanesulfonate?
The IUPAC name of (4-cyanophenyl) (2-bromo-4-chlorophenyl)methanesulfonate (CID 75396168) is (4-cyanophenyl) (2-bromo-4-chlorophenyl)methanesulfonate.
What is the SMILES notation for (4-cyanophenyl) (2-bromo-4-chlorophenyl)methanesulfonate?
The canonical SMILES for (4-cyanophenyl) (2-bromo-4-chlorophenyl)methanesulfonate is N#Cc1ccc(OS(=O)(=O)Cc2ccc(Cl)cc2Br)cc1.
What is the InChIKey of (4-cyanophenyl) (2-bromo-4-chlorophenyl)methanesulfonate?
The InChIKey is HPWAYWPYVXJSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClNO3S/c15-14-7-12(16)4-3-11(14)9-21(18,19)20-13-5-1-10(8-17)2-6-13/h1-7H,9H2.
What are the key properties of (4-cyanophenyl) (2-bromo-4-chlorophenyl)methanesulfonate?
(4-cyanophenyl) (2-bromo-4-chlorophenyl)methanesulfonate has a molecular weight of 386.65 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) (2-bromo-4-chlorophenyl)methanesulfonate is sourced from PubChem (CID 75396168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).