(3-bromo-4-oxochromen-7-yl) methanesulfonate

C10H7BrO5S — CID 121016484

IUPAC(3-bromo-4-oxochromen-7-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2c(=O)c(Br)coc2c1
InChIInChI=1S/C10H7BrO5S/c1-17(13,14)16-6-2-3-7-9(4-6)15-5-8(11)10(7)12/h2-5H,1H3
InChIKeyRNNZKXUPBJKEBP-UHFFFAOYSA-N
MW319.13 g/mol
LogP1.89
Rot. Bonds2

About (3-bromo-4-oxochromen-7-yl) methanesulfonate

(3-bromo-4-oxochromen-7-yl) methanesulfonate (PubChem CID 121016484) has the molecular formula C10H7BrO5S and a molecular weight of 319.13 g/mol. Its IUPAC name is (3-bromo-4-oxochromen-7-yl) methanesulfonate.

Molecular Properties

Compound Name(3-bromo-4-oxochromen-7-yl) methanesulfonate
PubChem CID121016484
Molecular FormulaC10H7BrO5S
Molecular Weight319.13 g/mol
Exact Mass317.92
IUPAC Name(3-bromo-4-oxochromen-7-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2c(=O)c(Br)coc2c1
InChIInChI=1S/C10H7BrO5S/c1-17(13,14)16-6-2-3-7-9(4-6)15-5-8(11)10(7)12/h2-5H,1H3
InChIKeyRNNZKXUPBJKEBP-UHFFFAOYSA-N
XLogP1.89
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-cyclopentyl-4-oxochromen-7-yl) methanesulfonate
CID 121309106
3-bromo-6,7-dimethoxychromen-4-one
CID 67762458
Daidzein 7-Sulfate Potassium Salt
CID 169436996
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 46702269
3-acetyl-7-(4-methoxyphenoxy)chromen-4-one
CID 139885668
1,3-benzoxazol-5-yl methanesulfonate
CID 110504385
[3-(4-bromophenyl)-4-oxo-1H-quinolin-7-yl] methanesulfonate
CID 121328162
2-(7-methoxy-4-oxochromen-3-yl)cyclohexa-2,5-diene-1,4-dione
CID 10493126
ethane;7-iodophosphanyloxy-3-methylchromen-4-one
CID 143768327
[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-bromobenzoate
CID 2024878
(4-oxochromen-7-yl) hydrogen sulfate
CID 141201790
[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
CID 1181326

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-oxochromen-7-yl) methanesulfonate?
The IUPAC name of (3-bromo-4-oxochromen-7-yl) methanesulfonate (CID 121016484) is (3-bromo-4-oxochromen-7-yl) methanesulfonate.
What is the SMILES notation for (3-bromo-4-oxochromen-7-yl) methanesulfonate?
The canonical SMILES for (3-bromo-4-oxochromen-7-yl) methanesulfonate is CS(=O)(=O)Oc1ccc2c(=O)c(Br)coc2c1.
What is the InChIKey of (3-bromo-4-oxochromen-7-yl) methanesulfonate?
The InChIKey is RNNZKXUPBJKEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO5S/c1-17(13,14)16-6-2-3-7-9(4-6)15-5-8(11)10(7)12/h2-5H,1H3.
What are the key properties of (3-bromo-4-oxochromen-7-yl) methanesulfonate?
(3-bromo-4-oxochromen-7-yl) methanesulfonate has a molecular weight of 319.13 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-oxochromen-7-yl) methanesulfonate is sourced from PubChem (CID 121016484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).