3-(7-methoxy-2-oxochromene-3-carbonyl)benzenesulfonyl fluoride

C17H11FO6S — CID 21217318

IUPAC3-(7-methoxy-2-oxochromene-3-carbonyl)benzenesulfonyl fluoride
SMILESCOc1ccc2cc(C(=O)c3cccc(S(=O)(=O)F)c3)c(=O)oc2c1
InChIInChI=1S/C17H11FO6S/c1-23-12-6-5-10-8-14(17(20)24-15(10)9-12)16(19)11-3-2-4-13(7-11)25(18,21)22/h2-9H,1H3
InChIKeyODETURHAHRRRBE-UHFFFAOYSA-N
MW362.33 g/mol
LogP2.69
Rot. Bonds4

About 3-(7-methoxy-2-oxochromene-3-carbonyl)benzenesulfonyl fluoride

3-(7-methoxy-2-oxochromene-3-carbonyl)benzenesulfonyl fluoride (PubChem CID 21217318) has the molecular formula C17H11FO6S and a molecular weight of 362.33 g/mol. Its IUPAC name is 3-(7-methoxy-2-oxochromene-3-carbonyl)benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-(7-methoxy-2-oxochromene-3-carbonyl)benzenesulfonyl fluoride
PubChem CID21217318
Molecular FormulaC17H11FO6S
Molecular Weight362.33 g/mol
Exact Mass362.03
IUPAC Name3-(7-methoxy-2-oxochromene-3-carbonyl)benzenesulfonyl fluoride
SMILESCOc1ccc2cc(C(=O)c3cccc(S(=O)(=O)F)c3)c(=O)oc2c1
InChIInChI=1S/C17H11FO6S/c1-23-12-6-5-10-8-14(17(20)24-15(10)9-12)16(19)11-3-2-4-13(7-11)25(18,21)22/h2-9H,1H3
InChIKeyODETURHAHRRRBE-UHFFFAOYSA-N
XLogP2.69
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-3-(1-methylpyridin-1-ium-3-carbonyl)chromen-2-one;sulfuric acid;hydrofluoride
CID 118573614
7-methoxy-3-prop-1-en-2-ylchromen-2-one
CID 24787160
N-(2-benzoyl-4-chlorophenyl)-7-methoxy-2-oxochromene-3-carboxamide
CID 100795259
prop-2-ynyl 7-methoxy-2-oxochromene-3-carboxylate
CID 170900330
4-methoxy-N-[(E)-1-(7-methoxy-2-oxochromen-3-yl)ethylideneamino]benzenesulfonamide
CID 176514673
2-hydroxyethyl 7-methoxy-2-oxochromene-3-carboxylate
CID 11651849
3-(4-bromobenzoyl)-6-methoxychromen-2-one
CID 141458884
7-methoxy-3-(4-methoxyphenyl)sulfonylchromen-2-one
CID 7245877
7-ethoxy-3-(7-ethoxy-2-oxochromene-3-carbonyl)chromen-2-one
CID 139788868
2-[(7-methoxy-2-oxochromene-3-carbonyl)amino]propanedioic acid
CID 20823648
3-benzoyl-7-[di(propan-2-yl)amino]chromen-2-one
CID 166512537
7-methoxy-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide
CID 5262259

Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-2-oxochromene-3-carbonyl)benzenesulfonyl fluoride?
The IUPAC name of 3-(7-methoxy-2-oxochromene-3-carbonyl)benzenesulfonyl fluoride (CID 21217318) is 3-(7-methoxy-2-oxochromene-3-carbonyl)benzenesulfonyl fluoride.
What is the SMILES notation for 3-(7-methoxy-2-oxochromene-3-carbonyl)benzenesulfonyl fluoride?
The canonical SMILES for 3-(7-methoxy-2-oxochromene-3-carbonyl)benzenesulfonyl fluoride is COc1ccc2cc(C(=O)c3cccc(S(=O)(=O)F)c3)c(=O)oc2c1.
What is the InChIKey of 3-(7-methoxy-2-oxochromene-3-carbonyl)benzenesulfonyl fluoride?
The InChIKey is ODETURHAHRRRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FO6S/c1-23-12-6-5-10-8-14(17(20)24-15(10)9-12)16(19)11-3-2-4-13(7-11)25(18,21)22/h2-9H,1H3.
What are the key properties of 3-(7-methoxy-2-oxochromene-3-carbonyl)benzenesulfonyl fluoride?
3-(7-methoxy-2-oxochromene-3-carbonyl)benzenesulfonyl fluoride has a molecular weight of 362.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxy-2-oxochromene-3-carbonyl)benzenesulfonyl fluoride is sourced from PubChem (CID 21217318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).