6-bromo-3-(4-methylphenyl)sulfonylchromen-2-one

C16H11BrO4S — CID 12005037

IUPAC6-bromo-3-(4-methylphenyl)sulfonylchromen-2-one
SMILESCc1ccc(S(=O)(=O)c2cc3cc(Br)ccc3oc2=O)cc1
InChIInChI=1S/C16H11BrO4S/c1-10-2-5-13(6-3-10)22(19,20)15-9-11-8-12(17)4-7-14(11)21-16(15)18/h2-9H,1H3
InChIKeyPFBJOWKIKGOTPK-UHFFFAOYSA-N
MW379.23 g/mol
LogP3.70
Rot. Bonds2

About 6-bromo-3-(4-methylphenyl)sulfonylchromen-2-one

6-bromo-3-(4-methylphenyl)sulfonylchromen-2-one (PubChem CID 12005037) has the molecular formula C16H11BrO4S and a molecular weight of 379.23 g/mol. Its IUPAC name is 6-bromo-3-(4-methylphenyl)sulfonylchromen-2-one.

Molecular Properties

Compound Name6-bromo-3-(4-methylphenyl)sulfonylchromen-2-one
PubChem CID12005037
Molecular FormulaC16H11BrO4S
Molecular Weight379.23 g/mol
Exact Mass377.96
IUPAC Name6-bromo-3-(4-methylphenyl)sulfonylchromen-2-one
SMILESCc1ccc(S(=O)(=O)c2cc3cc(Br)ccc3oc2=O)cc1
InChIInChI=1S/C16H11BrO4S/c1-10-2-5-13(6-3-10)22(19,20)15-9-11-8-12(17)4-7-14(11)21-16(15)18/h2-9H,1H3
InChIKeyPFBJOWKIKGOTPK-UHFFFAOYSA-N
XLogP3.70
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4-methylphenyl)sulfonylchromen-2-one?
The IUPAC name of 6-bromo-3-(4-methylphenyl)sulfonylchromen-2-one (CID 12005037) is 6-bromo-3-(4-methylphenyl)sulfonylchromen-2-one.
What is the SMILES notation for 6-bromo-3-(4-methylphenyl)sulfonylchromen-2-one?
The canonical SMILES for 6-bromo-3-(4-methylphenyl)sulfonylchromen-2-one is Cc1ccc(S(=O)(=O)c2cc3cc(Br)ccc3oc2=O)cc1.
What is the InChIKey of 6-bromo-3-(4-methylphenyl)sulfonylchromen-2-one?
The InChIKey is PFBJOWKIKGOTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrO4S/c1-10-2-5-13(6-3-10)22(19,20)15-9-11-8-12(17)4-7-14(11)21-16(15)18/h2-9H,1H3.
What are the key properties of 6-bromo-3-(4-methylphenyl)sulfonylchromen-2-one?
6-bromo-3-(4-methylphenyl)sulfonylchromen-2-one has a molecular weight of 379.23 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-methylphenyl)sulfonylchromen-2-one is sourced from PubChem (CID 12005037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).