(3-bromophenyl)sulfonylmethyl acetate

C9H9BrO4S — CID 151243050

IUPAC(3-bromophenyl)sulfonylmethyl acetate
SMILESCC(=O)OCS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C9H9BrO4S/c1-7(11)14-6-15(12,13)9-4-2-3-8(10)5-9/h2-5H,6H2,1H3
InChIKeyNQSLFKPRBHCQDR-UHFFFAOYSA-N
MW293.14 g/mol
LogP1.74
Rot. Bonds3

About (3-bromophenyl)sulfonylmethyl acetate

(3-bromophenyl)sulfonylmethyl acetate (PubChem CID 151243050) has the molecular formula C9H9BrO4S and a molecular weight of 293.14 g/mol. Its IUPAC name is (3-bromophenyl)sulfonylmethyl acetate.

Molecular Properties

Compound Name(3-bromophenyl)sulfonylmethyl acetate
PubChem CID151243050
Molecular FormulaC9H9BrO4S
Molecular Weight293.14 g/mol
Exact Mass291.94
IUPAC Name(3-bromophenyl)sulfonylmethyl acetate
SMILESCC(=O)OCS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C9H9BrO4S/c1-7(11)14-6-15(12,13)9-4-2-3-8(10)5-9/h2-5H,6H2,1H3
InChIKeyNQSLFKPRBHCQDR-UHFFFAOYSA-N
XLogP1.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.14
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chlorophenyl)sulfonylmethyl acetate
CID 151338896
2-[(3-bromophenyl)sulfonylamino]ethyl carbamate
CID 83204442
1-(3-bromophenyl)sulfonylbutan-2-amine
CID 64675037
1-(4-bromophenyl)-2-(3-bromophenyl)sulfonylethanone
CID 64636377
2-(3-bromophenyl)sulfonyl-1-phenylethanone
CID 64635813
N-[2-(3-bromophenyl)sulfonylethyl]-2-methylpropan-2-amine
CID 64675828
methyl 3-bromobenzenesulfonate
CID 21222348
2-[4-[(3-bromophenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345580
3-[(3-bromophenyl)sulfonylamino]propanamide
CID 60639037
4-(3-bromophenyl)sulfonyl-2,2-dimethylbutan-1-amine
CID 65256667
N-[2-(3-bromophenyl)sulfonylethyl]cyclopropanecarboxamide
CID 138020430
2-(3-bromophenyl)sulfonyl-1-(2-chlorophenyl)ethanone
CID 64637707

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)sulfonylmethyl acetate?
The IUPAC name of (3-bromophenyl)sulfonylmethyl acetate (CID 151243050) is (3-bromophenyl)sulfonylmethyl acetate.
What is the SMILES notation for (3-bromophenyl)sulfonylmethyl acetate?
The canonical SMILES for (3-bromophenyl)sulfonylmethyl acetate is CC(=O)OCS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl)sulfonylmethyl acetate?
The InChIKey is NQSLFKPRBHCQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO4S/c1-7(11)14-6-15(12,13)9-4-2-3-8(10)5-9/h2-5H,6H2,1H3.
What are the key properties of (3-bromophenyl)sulfonylmethyl acetate?
(3-bromophenyl)sulfonylmethyl acetate has a molecular weight of 293.14 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)sulfonylmethyl acetate is sourced from PubChem (CID 151243050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).