methyl 5-(4-bromophenyl)sulfanyl-6-hydroxy-2-oxochromene-3-carboxylate

C17H11BrO5S — CID 132505557

IUPACmethyl 5-(4-bromophenyl)sulfanyl-6-hydroxy-2-oxochromene-3-carboxylate
SMILESCOC(=O)c1cc2c(Sc3ccc(Br)cc3)c(O)ccc2oc1=O
InChIInChI=1S/C17H11BrO5S/c1-22-16(20)12-8-11-14(23-17(12)21)7-6-13(19)15(11)24-10-4-2-9(18)3-5-10/h2-8,19H,1H3
InChIKeyAWXBRTAFKQIAOV-UHFFFAOYSA-N
MW407.24 g/mol
LogP4.20
Rot. Bonds3

About methyl 5-(4-bromophenyl)sulfanyl-6-hydroxy-2-oxochromene-3-carboxylate

methyl 5-(4-bromophenyl)sulfanyl-6-hydroxy-2-oxochromene-3-carboxylate (PubChem CID 132505557) has the molecular formula C17H11BrO5S and a molecular weight of 407.24 g/mol. Its IUPAC name is methyl 5-(4-bromophenyl)sulfanyl-6-hydroxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-bromophenyl)sulfanyl-6-hydroxy-2-oxochromene-3-carboxylate
PubChem CID132505557
Molecular FormulaC17H11BrO5S
Molecular Weight407.24 g/mol
Exact Mass405.95
IUPAC Namemethyl 5-(4-bromophenyl)sulfanyl-6-hydroxy-2-oxochromene-3-carboxylate
SMILESCOC(=O)c1cc2c(Sc3ccc(Br)cc3)c(O)ccc2oc1=O
InChIInChI=1S/C17H11BrO5S/c1-22-16(20)12-8-11-14(23-17(12)21)7-6-13(19)15(11)24-10-4-2-9(18)3-5-10/h2-8,19H,1H3
InChIKeyAWXBRTAFKQIAOV-UHFFFAOYSA-N
XLogP4.20
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.24
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-fluoro-2-oxochromene-3-carboxylate
CID 166609254
methyl 5-(4-bromophenyl)sulfanyl-2-chlorobenzoate
CID 91876694
methyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
CID 91877184
methyl 9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate
CID 102039945
methyl 8-hydroxy-2-oxochromene-3-carboxylate
CID 121222040
methyl 2-bromo-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 139550435
methyl 5-(4-chlorophenyl)sulfanyl-2-hydroxybenzoate
CID 91877024
methyl 7-methyl-2-oxochromene-3-carboxylate
CID 142114128
methyl 2,2-bis(6-bromo-4-hydroxy-2-oxochromen-3-yl)acetate
CID 54678013
5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91877531
ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
dimethyl 5-(5-bromo-2-hydroxybenzoyl)benzene-1,3-dicarboxylate
CID 142741692

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-bromophenyl)sulfanyl-6-hydroxy-2-oxochromene-3-carboxylate?
The IUPAC name of methyl 5-(4-bromophenyl)sulfanyl-6-hydroxy-2-oxochromene-3-carboxylate (CID 132505557) is methyl 5-(4-bromophenyl)sulfanyl-6-hydroxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for methyl 5-(4-bromophenyl)sulfanyl-6-hydroxy-2-oxochromene-3-carboxylate?
The canonical SMILES for methyl 5-(4-bromophenyl)sulfanyl-6-hydroxy-2-oxochromene-3-carboxylate is COC(=O)c1cc2c(Sc3ccc(Br)cc3)c(O)ccc2oc1=O.
What is the InChIKey of methyl 5-(4-bromophenyl)sulfanyl-6-hydroxy-2-oxochromene-3-carboxylate?
The InChIKey is AWXBRTAFKQIAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrO5S/c1-22-16(20)12-8-11-14(23-17(12)21)7-6-13(19)15(11)24-10-4-2-9(18)3-5-10/h2-8,19H,1H3.
What are the key properties of methyl 5-(4-bromophenyl)sulfanyl-6-hydroxy-2-oxochromene-3-carboxylate?
methyl 5-(4-bromophenyl)sulfanyl-6-hydroxy-2-oxochromene-3-carboxylate has a molecular weight of 407.24 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-bromophenyl)sulfanyl-6-hydroxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 132505557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).