(2-oxo-4-propylchromen-7-yl) 2-bromobenzenesulfonate

C18H15BrO5S — CID 31390914

IUPAC(2-oxo-4-propylchromen-7-yl) 2-bromobenzenesulfonate
SMILESCCCc1cc(=O)oc2cc(OS(=O)(=O)c3ccccc3Br)ccc12
InChIInChI=1S/C18H15BrO5S/c1-2-5-12-10-18(20)23-16-11-13(8-9-14(12)16)24-25(21,22)17-7-4-3-6-15(17)19/h3-4,6-11H,2,5H2,1H3
InChIKeyTUBIKHPVXDREES-UHFFFAOYSA-N
MW423.28 g/mol
LogP4.28
Rot. Bonds5

About (2-oxo-4-propylchromen-7-yl) 2-bromobenzenesulfonate

(2-oxo-4-propylchromen-7-yl) 2-bromobenzenesulfonate (PubChem CID 31390914) has the molecular formula C18H15BrO5S and a molecular weight of 423.28 g/mol. Its IUPAC name is (2-oxo-4-propylchromen-7-yl) 2-bromobenzenesulfonate.

Molecular Properties

Compound Name(2-oxo-4-propylchromen-7-yl) 2-bromobenzenesulfonate
PubChem CID31390914
Molecular FormulaC18H15BrO5S
Molecular Weight423.28 g/mol
Exact Mass421.98
IUPAC Name(2-oxo-4-propylchromen-7-yl) 2-bromobenzenesulfonate
SMILESCCCc1cc(=O)oc2cc(OS(=O)(=O)c3ccccc3Br)ccc12
InChIInChI=1S/C18H15BrO5S/c1-2-5-12-10-18(20)23-16-11-13(8-9-14(12)16)24-25(21,22)17-7-4-3-6-15(17)19/h3-4,6-11H,2,5H2,1H3
InChIKeyTUBIKHPVXDREES-UHFFFAOYSA-N
XLogP4.28
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.28
LogP ≤ 54.28
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-oxo-4-(trifluoromethyl)chromen-7-yl] 2-bromobenzenesulfonate
CID 31390918
(2-oxo-4-propylchromen-7-yl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate
CID 55682437
7-[(4-bromophenyl)methoxy]-4-propylchromen-2-one
CID 22310572
(2-oxo-4-propylchromen-7-yl) 2-chlorobenzoate
CID 2730629
N-(2-methylsulfonylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
CID 9353959
7-(naphthalen-1-ylmethoxy)-4-propylchromen-2-one
CID 7917681
7-(3-oxobutan-2-yloxy)-4-propylchromen-2-one
CID 3729942
7-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one
CID 701574
7-(4-methylsulfonyl-2-nitrophenoxy)-4-propylchromen-2-one
CID 9111663
7-[(2-methylnaphthalen-1-yl)methoxy]-4-propylchromen-2-one
CID 23763929
N-(3-methylsulfonylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
CID 9353958
(2-oxo-4-propylchromen-7-yl) 2-(2-methoxyphenoxy)acetate
CID 7923747

Frequently Asked Questions

What is the IUPAC name of (2-oxo-4-propylchromen-7-yl) 2-bromobenzenesulfonate?
The IUPAC name of (2-oxo-4-propylchromen-7-yl) 2-bromobenzenesulfonate (CID 31390914) is (2-oxo-4-propylchromen-7-yl) 2-bromobenzenesulfonate.
What is the SMILES notation for (2-oxo-4-propylchromen-7-yl) 2-bromobenzenesulfonate?
The canonical SMILES for (2-oxo-4-propylchromen-7-yl) 2-bromobenzenesulfonate is CCCc1cc(=O)oc2cc(OS(=O)(=O)c3ccccc3Br)ccc12.
What is the InChIKey of (2-oxo-4-propylchromen-7-yl) 2-bromobenzenesulfonate?
The InChIKey is TUBIKHPVXDREES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO5S/c1-2-5-12-10-18(20)23-16-11-13(8-9-14(12)16)24-25(21,22)17-7-4-3-6-15(17)19/h3-4,6-11H,2,5H2,1H3.
What are the key properties of (2-oxo-4-propylchromen-7-yl) 2-bromobenzenesulfonate?
(2-oxo-4-propylchromen-7-yl) 2-bromobenzenesulfonate has a molecular weight of 423.28 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-4-propylchromen-7-yl) 2-bromobenzenesulfonate is sourced from PubChem (CID 31390914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).