(4-cyanophenyl) (3,4-dichlorophenyl)methanesulfonate

C14H9Cl2NO3S — CID 56514564

IUPAC(4-cyanophenyl) (3,4-dichlorophenyl)methanesulfonate
SMILESN#Cc1ccc(OS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C14H9Cl2NO3S/c15-13-6-3-11(7-14(13)16)9-21(18,19)20-12-4-1-10(8-17)2-5-12/h1-7H,9H2
InChIKeyUPTRLZFJSQBSEL-UHFFFAOYSA-N
MW342.20 g/mol
LogP3.77
Rot. Bonds4

About (4-cyanophenyl) (3,4-dichlorophenyl)methanesulfonate

(4-cyanophenyl) (3,4-dichlorophenyl)methanesulfonate (PubChem CID 56514564) has the molecular formula C14H9Cl2NO3S and a molecular weight of 342.20 g/mol. Its IUPAC name is (4-cyanophenyl) (3,4-dichlorophenyl)methanesulfonate.

Molecular Properties

Compound Name(4-cyanophenyl) (3,4-dichlorophenyl)methanesulfonate
PubChem CID56514564
Molecular FormulaC14H9Cl2NO3S
Molecular Weight342.20 g/mol
Exact Mass340.97
IUPAC Name(4-cyanophenyl) (3,4-dichlorophenyl)methanesulfonate
SMILESN#Cc1ccc(OS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C14H9Cl2NO3S/c15-13-6-3-11(7-14(13)16)9-21(18,19)20-12-4-1-10(8-17)2-5-12/h1-7H,9H2
InChIKeyUPTRLZFJSQBSEL-UHFFFAOYSA-N
XLogP3.77
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 53.77
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

(3,4-dichlorophenyl) (4-fluorophenyl)methanesulfonate
CID 32673387
(4-cyanophenyl) (2-bromo-4-chlorophenyl)methanesulfonate
CID 75396168
(4-cyanophenyl) 2,4,5-trichlorobenzenesulfonate
CID 2725580
4-[[4-[(3,4-dichlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 56581944
methyl 2-[(3,4-dichlorophenyl)methylsulfonyloxy]-4-methoxybenzoate
CID 56579059
4-[(4-chloro-3-nitrophenyl)methoxy]benzonitrile
CID 43350403
(4-cyanophenyl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 2502917
4-[(3-chlorophenyl)methylsulfonylmethyl]benzonitrile
CID 47162176
4-[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 26869331
4-[(2-chloro-5-nitrophenyl)methoxy]benzonitrile
CID 43169197
4-[(4-chloro-3-methylphenoxy)methyl]benzonitrile
CID 22688362
(2-bromo-4-nitrophenyl) (4-cyanophenyl)methanesulfonate
CID 166208579

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) (3,4-dichlorophenyl)methanesulfonate?
The IUPAC name of (4-cyanophenyl) (3,4-dichlorophenyl)methanesulfonate (CID 56514564) is (4-cyanophenyl) (3,4-dichlorophenyl)methanesulfonate.
What is the SMILES notation for (4-cyanophenyl) (3,4-dichlorophenyl)methanesulfonate?
The canonical SMILES for (4-cyanophenyl) (3,4-dichlorophenyl)methanesulfonate is N#Cc1ccc(OS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (4-cyanophenyl) (3,4-dichlorophenyl)methanesulfonate?
The InChIKey is UPTRLZFJSQBSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO3S/c15-13-6-3-11(7-14(13)16)9-21(18,19)20-12-4-1-10(8-17)2-5-12/h1-7H,9H2.
What are the key properties of (4-cyanophenyl) (3,4-dichlorophenyl)methanesulfonate?
(4-cyanophenyl) (3,4-dichlorophenyl)methanesulfonate has a molecular weight of 342.20 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) (3,4-dichlorophenyl)methanesulfonate is sourced from PubChem (CID 56514564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).