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

C16H11BrO5S — CID 134129232

IUPAC(3-bromo-2-oxochromen-4-yl) 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)Oc1c(Br)c(=O)oc2ccccc12
InChIInChI=1S/C16H11BrO5S/c1-10-6-2-5-9-13(10)23(19,20)22-15-11-7-3-4-8-12(11)21-16(18)14(15)17/h2-9H,1H3
InChIKeyUCKDPUXAOVTVDK-UHFFFAOYSA-N
MW395.23 g/mol
LogP3.63
Rot. Bonds3

About (3-bromo-2-oxochromen-4-yl) 2-methylbenzenesulfonate

(3-bromo-2-oxochromen-4-yl) 2-methylbenzenesulfonate (PubChem CID 134129232) has the molecular formula C16H11BrO5S and a molecular weight of 395.23 g/mol. Its IUPAC name is (3-bromo-2-oxochromen-4-yl) 2-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-bromo-2-oxochromen-4-yl) 2-methylbenzenesulfonate
PubChem CID134129232
Molecular FormulaC16H11BrO5S
Molecular Weight395.23 g/mol
Exact Mass393.95
IUPAC Name(3-bromo-2-oxochromen-4-yl) 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)Oc1c(Br)c(=O)oc2ccccc12
InChIInChI=1S/C16H11BrO5S/c1-10-6-2-5-9-13(10)23(19,20)22-15-11-7-3-4-8-12(11)21-16(18)14(15)17/h2-9H,1H3
InChIKeyUCKDPUXAOVTVDK-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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Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-oxochromen-4-yl) 2-methylbenzenesulfonate?
The IUPAC name of (3-bromo-2-oxochromen-4-yl) 2-methylbenzenesulfonate (CID 134129232) is (3-bromo-2-oxochromen-4-yl) 2-methylbenzenesulfonate.
What is the SMILES notation for (3-bromo-2-oxochromen-4-yl) 2-methylbenzenesulfonate?
The canonical SMILES for (3-bromo-2-oxochromen-4-yl) 2-methylbenzenesulfonate is Cc1ccccc1S(=O)(=O)Oc1c(Br)c(=O)oc2ccccc12.
What is the InChIKey of (3-bromo-2-oxochromen-4-yl) 2-methylbenzenesulfonate?
The InChIKey is UCKDPUXAOVTVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrO5S/c1-10-6-2-5-9-13(10)23(19,20)22-15-11-7-3-4-8-12(11)21-16(18)14(15)17/h2-9H,1H3.
What are the key properties of (3-bromo-2-oxochromen-4-yl) 2-methylbenzenesulfonate?
(3-bromo-2-oxochromen-4-yl) 2-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 (3-bromo-2-oxochromen-4-yl) 2-methylbenzenesulfonate is sourced from PubChem (CID 134129232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).