[3-(4-bromophenyl)-4-oxo-1H-quinolin-7-yl] methanesulfonate

C16H12BrNO4S — CID 121328162

IUPAC[3-(4-bromophenyl)-4-oxo-1H-quinolin-7-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2c(=O)c(-c3ccc(Br)cc3)c[nH]c2c1
InChIInChI=1S/C16H12BrNO4S/c1-23(20,21)22-12-6-7-13-15(8-12)18-9-14(16(13)19)10-2-4-11(17)5-3-10/h2-9H,1H3,(H,18,19)
InChIKeyMRENJVUNCNLGJB-UHFFFAOYSA-N
MW394.25 g/mol
LogP3.30
Rot. Bonds3

About [3-(4-bromophenyl)-4-oxo-1H-quinolin-7-yl] methanesulfonate

[3-(4-bromophenyl)-4-oxo-1H-quinolin-7-yl] methanesulfonate (PubChem CID 121328162) has the molecular formula C16H12BrNO4S and a molecular weight of 394.25 g/mol. Its IUPAC name is [3-(4-bromophenyl)-4-oxo-1H-quinolin-7-yl] methanesulfonate.

Molecular Properties

Compound Name[3-(4-bromophenyl)-4-oxo-1H-quinolin-7-yl] methanesulfonate
PubChem CID121328162
Molecular FormulaC16H12BrNO4S
Molecular Weight394.25 g/mol
Exact Mass392.97
IUPAC Name[3-(4-bromophenyl)-4-oxo-1H-quinolin-7-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2c(=O)c(-c3ccc(Br)cc3)c[nH]c2c1
InChIInChI=1S/C16H12BrNO4S/c1-23(20,21)22-12-6-7-13-15(8-12)18-9-14(16(13)19)10-2-4-11(17)5-3-10/h2-9H,1H3,(H,18,19)
InChIKeyMRENJVUNCNLGJB-UHFFFAOYSA-N
XLogP3.30
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-oxo-3-phenyl-1H-quinolin-7-yl) sulfamate
CID 23553028
3-(4-Bromophenyl)-1-ethyl-7-methoxyquinolin-4-one
CID 46240066
2-(4-bromophenyl)-7-methoxy-1H-quinolin-4-one
CID 69568139
(4-Bromophenyl)-[4-[6-(but-3-enylamino)hexoxy]-2-(methylamino)phenyl]methanone
CID 70184437
N-[2-(4-bromobenzoyl)-5-[6-(but-3-enylamino)hexoxy]phenyl]methanesulfonamide
CID 70185251
2-(4-Bromophenyl)-1-[4-methoxy-2-(methylamino)phenyl]ethanone
CID 141919136
3-(4-bromophenyl)-7-methylsulfanyloxy-1H-quinolin-4-one
CID 145078741
3-(4-bromophenyl)-7-methoxy-2-methyl-1H-quinolin-4-one
CID 170432098
3-(4-Bromophenyl)-1-ethyl-7-methoxy-2-methylquinolin-4-one
CID 174156160
[3-(Methylamino)-4-propanoylphenyl] methanesulfonate
CID 174544954
[4-Propanoyl-3-(prop-2-enylamino)phenyl] methanesulfonate
CID 174544959
[3-(Methylamino)-4-propanoylphenyl] benzenesulfonate
CID 174544977

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-4-oxo-1H-quinolin-7-yl] methanesulfonate?
The IUPAC name of [3-(4-bromophenyl)-4-oxo-1H-quinolin-7-yl] methanesulfonate (CID 121328162) is [3-(4-bromophenyl)-4-oxo-1H-quinolin-7-yl] methanesulfonate.
What is the SMILES notation for [3-(4-bromophenyl)-4-oxo-1H-quinolin-7-yl] methanesulfonate?
The canonical SMILES for [3-(4-bromophenyl)-4-oxo-1H-quinolin-7-yl] methanesulfonate is CS(=O)(=O)Oc1ccc2c(=O)c(-c3ccc(Br)cc3)c[nH]c2c1.
What is the InChIKey of [3-(4-bromophenyl)-4-oxo-1H-quinolin-7-yl] methanesulfonate?
The InChIKey is MRENJVUNCNLGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO4S/c1-23(20,21)22-12-6-7-13-15(8-12)18-9-14(16(13)19)10-2-4-11(17)5-3-10/h2-9H,1H3,(H,18,19).
What are the key properties of [3-(4-bromophenyl)-4-oxo-1H-quinolin-7-yl] methanesulfonate?
[3-(4-bromophenyl)-4-oxo-1H-quinolin-7-yl] methanesulfonate has a molecular weight of 394.25 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-4-oxo-1H-quinolin-7-yl] methanesulfonate is sourced from PubChem (CID 121328162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).