(3,4-dichlorophenyl)sulfonylmethyl acetate

C9H8Cl2O4S — CID 5112248

IUPAC(3,4-dichlorophenyl)sulfonylmethyl acetate
SMILESCC(=O)OCS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H8Cl2O4S/c1-6(12)15-5-16(13,14)7-2-3-8(10)9(11)4-7/h2-4H,5H2,1H3
InChIKeyAMFCCLXMZWAJCI-UHFFFAOYSA-N
MW283.13 g/mol
LogP2.29
Rot. Bonds3

About (3,4-dichlorophenyl)sulfonylmethyl acetate

(3,4-dichlorophenyl)sulfonylmethyl acetate (PubChem CID 5112248) has the molecular formula C9H8Cl2O4S and a molecular weight of 283.13 g/mol. Its IUPAC name is (3,4-dichlorophenyl)sulfonylmethyl acetate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)sulfonylmethyl acetate
PubChem CID5112248
Molecular FormulaC9H8Cl2O4S
Molecular Weight283.13 g/mol
Exact Mass281.95
IUPAC Name(3,4-dichlorophenyl)sulfonylmethyl acetate
SMILESCC(=O)OCS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H8Cl2O4S/c1-6(12)15-5-16(13,14)7-2-3-8(10)9(11)4-7/h2-4H,5H2,1H3
InChIKeyAMFCCLXMZWAJCI-UHFFFAOYSA-N
XLogP2.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.13
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,2-Dichloro-4-methylsulfonylbenzene
CID 161963
Methyl 3-[(3,4-dichlorophenyl)sulfonyl]propanoate
CID 547830
Methyl 2-(4-chlorobenzenesulfonyl)acetate
CID 868600
Methyl 3-[(2,5-dichlorophenyl)sulfonyl]propanoate
CID 747890
Methyl 3-[(4-chlorophenyl)sulfonyl]propanoate
CID 759358
Acrylic acid, 3-(p-chlorophenylsulfonyl)-, ethyl ester
CID 6259227
[(3,4-Dichlorophenyl)thio]acetic acid
CID 2828993
Propan-2-yl (4-chlorobenzene-1-sulfonyl)acetate
CID 11108625
1,2-Dichloro-4-ethenylsulfonylbenzene
CID 13699972
Methyl 3-(4-chlorophenyl)sulfinylpropanoate
CID 15177543
3-((3,4-Dichlorophenyl)sulfonyl)propanoic acid
CID 780811
Methyl 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetate
CID 2819355

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)sulfonylmethyl acetate?
The IUPAC name of (3,4-dichlorophenyl)sulfonylmethyl acetate (CID 5112248) is (3,4-dichlorophenyl)sulfonylmethyl acetate.
What is the SMILES notation for (3,4-dichlorophenyl)sulfonylmethyl acetate?
The canonical SMILES for (3,4-dichlorophenyl)sulfonylmethyl acetate is CC(=O)OCS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3,4-dichlorophenyl)sulfonylmethyl acetate?
The InChIKey is AMFCCLXMZWAJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2O4S/c1-6(12)15-5-16(13,14)7-2-3-8(10)9(11)4-7/h2-4H,5H2,1H3.
What are the key properties of (3,4-dichlorophenyl)sulfonylmethyl acetate?
(3,4-dichlorophenyl)sulfonylmethyl acetate has a molecular weight of 283.13 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)sulfonylmethyl acetate is sourced from PubChem (CID 5112248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).