4-(benzenesulfonylmethyl)-1,2-dichlorobenzene

C13H10Cl2O2S — CID 10968615

IUPAC4-(benzenesulfonylmethyl)-1,2-dichlorobenzene
SMILESO=S(=O)(Cc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C13H10Cl2O2S/c14-12-7-6-10(8-13(12)15)9-18(16,17)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyPXWQGJZEMHMBKY-UHFFFAOYSA-N
MW301.19 g/mol
LogP3.97
Rot. Bonds3

About 4-(benzenesulfonylmethyl)-1,2-dichlorobenzene

4-(benzenesulfonylmethyl)-1,2-dichlorobenzene (PubChem CID 10968615) has the molecular formula C13H10Cl2O2S and a molecular weight of 301.19 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-1,2-dichlorobenzene.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-1,2-dichlorobenzene
PubChem CID10968615
Molecular FormulaC13H10Cl2O2S
Molecular Weight301.19 g/mol
Exact Mass299.98
IUPAC Name4-(benzenesulfonylmethyl)-1,2-dichlorobenzene
SMILESO=S(=O)(Cc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C13H10Cl2O2S/c14-12-7-6-10(8-13(12)15)9-18(16,17)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyPXWQGJZEMHMBKY-UHFFFAOYSA-N
XLogP3.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,4-dichlorophenyl)methylsulfonyl]acetic acid
CID 25220591
4-[(3,4-dichlorophenyl)methylsulfonyl]-2-fluoroaniline
CID 81187314
4-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylaniline
CID 81181425
5-[(3,4-dichlorophenyl)methylsulfonyl]furan-2-carboxylic acid
CID 63943575
N-benzyl-1-(3,4-dichlorophenyl)-N-methylmethanesulfonamide
CID 55531353
3-(benzenesulfonylmethyl)-4-chloroaniline
CID 43382284
5-chloro-2-[(3,4-dichlorophenyl)methylsulfonyl]pyridine
CID 112816763
4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-2-phenyl-1,3-thiazole
CID 47024169
3-(benzenesulfonylmethyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 23406558
5-[(3-bromophenyl)sulfonylmethyl]-2-chloroaniline
CID 62805338
4-[(4-chloro-3-fluorophenyl)methylsulfonyl]benzoic acid
CID 107881342
2-chloro-5-[(4-fluorophenyl)sulfonylmethyl]aniline
CID 43444225

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-1,2-dichlorobenzene?
The IUPAC name of 4-(benzenesulfonylmethyl)-1,2-dichlorobenzene (CID 10968615) is 4-(benzenesulfonylmethyl)-1,2-dichlorobenzene.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-1,2-dichlorobenzene?
The canonical SMILES for 4-(benzenesulfonylmethyl)-1,2-dichlorobenzene is O=S(=O)(Cc1ccc(Cl)c(Cl)c1)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonylmethyl)-1,2-dichlorobenzene?
The InChIKey is PXWQGJZEMHMBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2O2S/c14-12-7-6-10(8-13(12)15)9-18(16,17)11-4-2-1-3-5-11/h1-8H,9H2.
What are the key properties of 4-(benzenesulfonylmethyl)-1,2-dichlorobenzene?
4-(benzenesulfonylmethyl)-1,2-dichlorobenzene has a molecular weight of 301.19 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-1,2-dichlorobenzene is sourced from PubChem (CID 10968615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).