2-(3-chloro-4-cyclopropylsulfonylphenyl)acetonitrile

C11H10ClNO2S — CID 84805047

IUPAC2-(3-chloro-4-cyclopropylsulfonylphenyl)acetonitrile
SMILESN#CCc1ccc(S(=O)(=O)C2CC2)c(Cl)c1
InChIInChI=1S/C11H10ClNO2S/c12-10-7-8(5-6-13)1-4-11(10)16(14,15)9-2-3-9/h1,4,7,9H,2-3,5H2
InChIKeyHRIMMGOHVBSRMJ-UHFFFAOYSA-N
MW255.73 g/mol
LogP2.34
Rot. Bonds3

About 2-(3-chloro-4-cyclopropylsulfonylphenyl)acetonitrile

2-(3-chloro-4-cyclopropylsulfonylphenyl)acetonitrile (PubChem CID 84805047) has the molecular formula C11H10ClNO2S and a molecular weight of 255.73 g/mol. Its IUPAC name is 2-(3-chloro-4-cyclopropylsulfonylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-cyclopropylsulfonylphenyl)acetonitrile
PubChem CID84805047
Molecular FormulaC11H10ClNO2S
Molecular Weight255.73 g/mol
Exact Mass255.01
IUPAC Name2-(3-chloro-4-cyclopropylsulfonylphenyl)acetonitrile
SMILESN#CCc1ccc(S(=O)(=O)C2CC2)c(Cl)c1
InChIInChI=1S/C11H10ClNO2S/c12-10-7-8(5-6-13)1-4-11(10)16(14,15)9-2-3-9/h1,4,7,9H,2-3,5H2
InChIKeyHRIMMGOHVBSRMJ-UHFFFAOYSA-N
XLogP2.34
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.73
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(cyanomethyl)benzenesulfonamide
CID 83271769
2-(3-chloro-4-cyclopropylsulfanylphenyl)acetonitrile
CID 84789491
1-(3-chloro-4-cyclopropylsulfonylphenyl)ethanol
CID 117406246
2-(4-amino-3-chlorophenyl)acetonitrile
CID 18621878
trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide
CID 59619297
4-(3-chloro-4-cyclopentylsulfonylphenyl)morpholine
CID 90106436
1-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]propan-2-ol
CID 117469790
3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid
CID 117490079
4-(2-chloro-4-fluorophenyl)sulfonylpiperidine
CID 170075092
2-(3-fluoro-4-methylsulfonylphenyl)acetonitrile
CID 84782700
3-bromo-4-cyclopropylsulfonylbenzonitrile
CID 117460728
(4-cyclopropylsulfonyl-3-fluorophenyl)methanol
CID 84693412

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-cyclopropylsulfonylphenyl)acetonitrile?
The IUPAC name of 2-(3-chloro-4-cyclopropylsulfonylphenyl)acetonitrile (CID 84805047) is 2-(3-chloro-4-cyclopropylsulfonylphenyl)acetonitrile.
What is the SMILES notation for 2-(3-chloro-4-cyclopropylsulfonylphenyl)acetonitrile?
The canonical SMILES for 2-(3-chloro-4-cyclopropylsulfonylphenyl)acetonitrile is N#CCc1ccc(S(=O)(=O)C2CC2)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-cyclopropylsulfonylphenyl)acetonitrile?
The InChIKey is HRIMMGOHVBSRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2S/c12-10-7-8(5-6-13)1-4-11(10)16(14,15)9-2-3-9/h1,4,7,9H,2-3,5H2.
What are the key properties of 2-(3-chloro-4-cyclopropylsulfonylphenyl)acetonitrile?
2-(3-chloro-4-cyclopropylsulfonylphenyl)acetonitrile has a molecular weight of 255.73 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-cyclopropylsulfonylphenyl)acetonitrile is sourced from PubChem (CID 84805047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).