ethyl (2R)-2-(benzenesulfonyl)-2-(4-bromophenyl)acetate

C16H15BrO4S — CID 135031130

IUPACethyl (2R)-2-(benzenesulfonyl)-2-(4-bromophenyl)acetate
SMILESCCOC(=O)[C@@H](c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15BrO4S/c1-2-21-16(18)15(12-8-10-13(17)11-9-12)22(19,20)14-6-4-3-5-7-14/h3-11,15H,2H2,1H3/t15-/m1/s1
InChIKeyQSFWDSRAMKDHQF-OAHLLOKOSA-N
MW383.26 g/mol
LogP3.53
Rot. Bonds5

About ethyl (2R)-2-(benzenesulfonyl)-2-(4-bromophenyl)acetate

ethyl (2R)-2-(benzenesulfonyl)-2-(4-bromophenyl)acetate (PubChem CID 135031130) has the molecular formula C16H15BrO4S and a molecular weight of 383.26 g/mol. Its IUPAC name is ethyl (2R)-2-(benzenesulfonyl)-2-(4-bromophenyl)acetate.

Molecular Properties

Compound Nameethyl (2R)-2-(benzenesulfonyl)-2-(4-bromophenyl)acetate
PubChem CID135031130
Molecular FormulaC16H15BrO4S
Molecular Weight383.26 g/mol
Exact Mass381.99
IUPAC Nameethyl (2R)-2-(benzenesulfonyl)-2-(4-bromophenyl)acetate
SMILESCCOC(=O)[C@@H](c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15BrO4S/c1-2-21-16(18)15(12-8-10-13(17)11-9-12)22(19,20)14-6-4-3-5-7-14/h3-11,15H,2H2,1H3/t15-/m1/s1
InChIKeyQSFWDSRAMKDHQF-OAHLLOKOSA-N
XLogP3.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-nitrooxyethyl (E)-2-(4-bromophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoate
CID 24939229
(E)-2-(4-bromophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid
CID 44451435
(E)-3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid
CID 71654190
Benzenesulfonyl(4-trifluoromethylphenyl)acetic acid, ethyl ester
CID 6421238
Ethyl 3-fluorophenyl(phenylsulfonyl)acetate
CID 12035732
methyl (2S,3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-2-fluoropent-4-enoate
CID 139095419
Ethyl 2-(4-bromophenyl)sulfanyl-2-phenyl-2-(trifluoromethylsulfanyl)acetate
CID 146164907
4-(2-bromo-4-fluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
CID 15390776
4-(3-bromophenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
CID 18754428
4-(4-bromophenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
CID 18754629
4-(4-bromophenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
CID 18754773
4-(4-bromo-2-fluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
CID 22148936

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(benzenesulfonyl)-2-(4-bromophenyl)acetate?
The IUPAC name of ethyl (2R)-2-(benzenesulfonyl)-2-(4-bromophenyl)acetate (CID 135031130) is ethyl (2R)-2-(benzenesulfonyl)-2-(4-bromophenyl)acetate.
What is the SMILES notation for ethyl (2R)-2-(benzenesulfonyl)-2-(4-bromophenyl)acetate?
The canonical SMILES for ethyl (2R)-2-(benzenesulfonyl)-2-(4-bromophenyl)acetate is CCOC(=O)[C@@H](c1ccc(Br)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (2R)-2-(benzenesulfonyl)-2-(4-bromophenyl)acetate?
The InChIKey is QSFWDSRAMKDHQF-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H15BrO4S/c1-2-21-16(18)15(12-8-10-13(17)11-9-12)22(19,20)14-6-4-3-5-7-14/h3-11,15H,2H2,1H3/t15-/m1/s1.
What are the key properties of ethyl (2R)-2-(benzenesulfonyl)-2-(4-bromophenyl)acetate?
ethyl (2R)-2-(benzenesulfonyl)-2-(4-bromophenyl)acetate has a molecular weight of 383.26 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(benzenesulfonyl)-2-(4-bromophenyl)acetate is sourced from PubChem (CID 135031130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).