(2-oxochromen-7-yl) 2-bromo-4-methylbenzenesulfonate

C16H11BrO5S — CID 52567605

IUPAC(2-oxochromen-7-yl) 2-bromo-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3ccc(=O)oc3c2)c(Br)c1
InChIInChI=1S/C16H11BrO5S/c1-10-2-6-15(13(17)8-10)23(19,20)22-12-5-3-11-4-7-16(18)21-14(11)9-12/h2-9H,1H3
InChIKeyMFIGOGWZEKCZOM-UHFFFAOYSA-N
MW395.23 g/mol
LogP3.63
Rot. Bonds3

About (2-oxochromen-7-yl) 2-bromo-4-methylbenzenesulfonate

(2-oxochromen-7-yl) 2-bromo-4-methylbenzenesulfonate (PubChem CID 52567605) has the molecular formula C16H11BrO5S and a molecular weight of 395.23 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 2-bromo-4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 2-bromo-4-methylbenzenesulfonate
PubChem CID52567605
Molecular FormulaC16H11BrO5S
Molecular Weight395.23 g/mol
Exact Mass393.95
IUPAC Name(2-oxochromen-7-yl) 2-bromo-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3ccc(=O)oc3c2)c(Br)c1
InChIInChI=1S/C16H11BrO5S/c1-10-2-6-15(13(17)8-10)23(19,20)22-12-5-3-11-4-7-16(18)21-14(11)9-12/h2-9H,1H3
InChIKeyMFIGOGWZEKCZOM-UHFFFAOYSA-N
XLogP3.63
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.23
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-oxochromen-7-yl) 2-chloro-4-methylbenzenesulfonate
CID 32674193
(3,5-dimethylphenyl) 2-bromo-4-methylbenzenesulfonate
CID 52567574
(2-oxochromen-7-yl) 2-phenylbenzenesulfonate
CID 52565426
(2-oxochromen-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate
CID 32938367
(2-oxochromen-7-yl) 2-cyanobenzenesulfonate
CID 30326153
potassium (2-oxochromen-7-yl) sulfate
CID 46781774
(2-oxochromen-7-yl) 4-ethylbenzenesulfonate
CID 29346389
[4-(3-oxobutyl)phenyl] 2-bromo-4-methylbenzenesulfonate
CID 52567608
(2-oxochromen-7-yl) 3-fluorobenzenesulfonate
CID 51168999
(3-methylphenyl) 2-oxochromene-6-sulfonate
CID 13042915
(2-oxochromen-7-yl) hypoiodite
CID 138751183
7-(4-methylphenyl)chromen-2-one
CID 50994676

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 2-bromo-4-methylbenzenesulfonate?
The IUPAC name of (2-oxochromen-7-yl) 2-bromo-4-methylbenzenesulfonate (CID 52567605) is (2-oxochromen-7-yl) 2-bromo-4-methylbenzenesulfonate.
What is the SMILES notation for (2-oxochromen-7-yl) 2-bromo-4-methylbenzenesulfonate?
The canonical SMILES for (2-oxochromen-7-yl) 2-bromo-4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3ccc(=O)oc3c2)c(Br)c1.
What is the InChIKey of (2-oxochromen-7-yl) 2-bromo-4-methylbenzenesulfonate?
The InChIKey is MFIGOGWZEKCZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrO5S/c1-10-2-6-15(13(17)8-10)23(19,20)22-12-5-3-11-4-7-16(18)21-14(11)9-12/h2-9H,1H3.
What are the key properties of (2-oxochromen-7-yl) 2-bromo-4-methylbenzenesulfonate?
(2-oxochromen-7-yl) 2-bromo-4-methylbenzenesulfonate has a molecular weight of 395.23 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 2-bromo-4-methylbenzenesulfonate is sourced from PubChem (CID 52567605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).