4-(5-chloro-2-methylphenyl)benzenesulfinamide;hydrate

C13H14ClNO2S — CID 159393364

IUPAC4-(5-chloro-2-methylphenyl)benzenesulfinamide;hydrate
SMILESCc1ccc(Cl)cc1-c1ccc(S(N)=O)cc1.O
InChIInChI=1S/C13H12ClNOS.H2O/c1-9-2-5-11(14)8-13(9)10-3-6-12(7-4-10)17(15)16;/h2-8H,15H2,1H3;1H2
InChIKeyLPSOCZIVZGLAGA-UHFFFAOYSA-N
MW283.78 g/mol
LogP2.47
Rot. Bonds2

About 4-(5-chloro-2-methylphenyl)benzenesulfinamide;hydrate

4-(5-chloro-2-methylphenyl)benzenesulfinamide;hydrate (PubChem CID 159393364) has the molecular formula C13H14ClNO2S and a molecular weight of 283.78 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)benzenesulfinamide;hydrate.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)benzenesulfinamide;hydrate
PubChem CID159393364
Molecular FormulaC13H14ClNO2S
Molecular Weight283.78 g/mol
Exact Mass283.04
IUPAC Name4-(5-chloro-2-methylphenyl)benzenesulfinamide;hydrate
SMILESCc1ccc(Cl)cc1-c1ccc(S(N)=O)cc1.O
InChIInChI=1S/C13H12ClNOS.H2O/c1-9-2-5-11(14)8-13(9)10-3-6-12(7-4-10)17(15)16;/h2-8H,15H2,1H3;1H2
InChIKeyLPSOCZIVZGLAGA-UHFFFAOYSA-N
XLogP2.47
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(5-chloro-2-methylphenyl)benzenesulfonamide
CID 126754935
2-[4-(5-chloro-2-methylphenyl)phenoxy]acetic acid
CID 82039313
4-(4-chlorophenyl)benzenesulfinate
CID 67601139
4-(4-chlorophenyl)-2,5-dimethylaniline
CID 23381822
4-chloro-2-(3-fluoro-4-methylphenyl)aniline
CID 115502446
4-chloro-1-methyl-2-methylsulfinylbenzene
CID 140984936
2-(5-chloro-2-methylphenyl)-4-fluoro-1-methylbenzene
CID 129059245
1-chloro-2-(5-chloro-2-methylphenyl)-3-methylbenzene
CID 66252384
2-(4-chlorophenyl)-4-methylbenzenesulfinate
CID 69115745
1-(4-chlorophenyl)-2-methyl-4-nitrobenzene
CID 57438279
3-(5-chloro-2-methylphenyl)-4,5-dimethylthiophen-2-amine
CID 82366162
2-(4-chlorophenyl)-4-methylbenzenesulfinic acid
CID 69115746

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)benzenesulfinamide;hydrate?
The IUPAC name of 4-(5-chloro-2-methylphenyl)benzenesulfinamide;hydrate (CID 159393364) is 4-(5-chloro-2-methylphenyl)benzenesulfinamide;hydrate.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)benzenesulfinamide;hydrate?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)benzenesulfinamide;hydrate is Cc1ccc(Cl)cc1-c1ccc(S(N)=O)cc1.O.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)benzenesulfinamide;hydrate?
The InChIKey is LPSOCZIVZGLAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNOS.H2O/c1-9-2-5-11(14)8-13(9)10-3-6-12(7-4-10)17(15)16;/h2-8H,15H2,1H3;1H2.
What are the key properties of 4-(5-chloro-2-methylphenyl)benzenesulfinamide;hydrate?
4-(5-chloro-2-methylphenyl)benzenesulfinamide;hydrate has a molecular weight of 283.78 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylphenyl)benzenesulfinamide;hydrate is sourced from PubChem (CID 159393364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).