2-(4-bromoanilino)-2-oxoethanesulfinic acid

C8H8BrNO3S — CID 175057456

IUPAC2-(4-bromoanilino)-2-oxoethanesulfinic acid
SMILESO=C(CS(=O)O)Nc1ccc(Br)cc1
InChIInChI=1S/C8H8BrNO3S/c9-6-1-3-7(4-2-6)10-8(11)5-14(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
InChIKeyPRQHEZDPPYHNLI-UHFFFAOYSA-N
MW278.13 g/mol
LogP1.61
Rot. Bonds3

About 2-(4-bromoanilino)-2-oxoethanesulfinic acid

2-(4-bromoanilino)-2-oxoethanesulfinic acid (PubChem CID 175057456) has the molecular formula C8H8BrNO3S and a molecular weight of 278.13 g/mol. Its IUPAC name is 2-(4-bromoanilino)-2-oxoethanesulfinic acid.

Molecular Properties

Compound Name2-(4-bromoanilino)-2-oxoethanesulfinic acid
PubChem CID175057456
Molecular FormulaC8H8BrNO3S
Molecular Weight278.13 g/mol
Exact Mass276.94
IUPAC Name2-(4-bromoanilino)-2-oxoethanesulfinic acid
SMILESO=C(CS(=O)O)Nc1ccc(Br)cc1
InChIInChI=1S/C8H8BrNO3S/c9-6-1-3-7(4-2-6)10-8(11)5-14(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
InChIKeyPRQHEZDPPYHNLI-UHFFFAOYSA-N
XLogP1.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.13
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-bromoanilino)-2-oxoethyl]sulfinylpropanoic acid
CID 54883639
N-(4-bromophenyl)-3-oxopropanamide
CID 175023149
4-(4-bromoanilino)-4-oxobutanoic acid
CID 2828913
N-[4-(aminomethyl)phenyl]-2-(4-bromophenyl)sulfinylacetamide
CID 81328118
[2-(4-bromoanilino)-2-oxoethyl]azanium
CID 4745313
2-(3-amino-2-methylphenyl)sulfinyl-N-(4-bromophenyl)acetamide
CID 81191944
2-[(R)-(4-bromophenyl)sulfinyl]-N-(4-methoxyphenyl)acetamide
CID 40525367
N'-(4-bromophenyl)propanediamide
CID 15154636
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-bromophenyl)acetamide
CID 3567894
N-(4-bromophenyl)-3-methylbut-3-enamide
CID 68925920
N-(4-bromophenyl)-4-methylpentanamide
CID 28780538
N-(4-bromophenyl)-2-(2,2-dimethylhydrazinyl)acetamide
CID 83014365

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-2-oxoethanesulfinic acid?
The IUPAC name of 2-(4-bromoanilino)-2-oxoethanesulfinic acid (CID 175057456) is 2-(4-bromoanilino)-2-oxoethanesulfinic acid.
What is the SMILES notation for 2-(4-bromoanilino)-2-oxoethanesulfinic acid?
The canonical SMILES for 2-(4-bromoanilino)-2-oxoethanesulfinic acid is O=C(CS(=O)O)Nc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromoanilino)-2-oxoethanesulfinic acid?
The InChIKey is PRQHEZDPPYHNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO3S/c9-6-1-3-7(4-2-6)10-8(11)5-14(12)13/h1-4H,5H2,(H,10,11)(H,12,13).
What are the key properties of 2-(4-bromoanilino)-2-oxoethanesulfinic acid?
2-(4-bromoanilino)-2-oxoethanesulfinic acid has a molecular weight of 278.13 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-2-oxoethanesulfinic acid is sourced from PubChem (CID 175057456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).