3-[3-(diethylamino)-2-oxochromene-4-carbonyl]benzenesulfonyl fluoride

C20H18FNO5S — CID 19892629

IUPAC3-[3-(diethylamino)-2-oxochromene-4-carbonyl]benzenesulfonyl fluoride
SMILESCCN(CC)c1c(C(=O)c2cccc(S(=O)(=O)F)c2)c2ccccc2oc1=O
InChIInChI=1S/C20H18FNO5S/c1-3-22(4-2)18-17(15-10-5-6-11-16(15)27-20(18)24)19(23)13-8-7-9-14(12-13)28(21,25)26/h5-12H,3-4H2,1-2H3
InChIKeyCNOGGDKKYOQDCI-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.53
Rot. Bonds6

About 3-[3-(diethylamino)-2-oxochromene-4-carbonyl]benzenesulfonyl fluoride

3-[3-(diethylamino)-2-oxochromene-4-carbonyl]benzenesulfonyl fluoride (PubChem CID 19892629) has the molecular formula C20H18FNO5S and a molecular weight of 403.43 g/mol. Its IUPAC name is 3-[3-(diethylamino)-2-oxochromene-4-carbonyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-[3-(diethylamino)-2-oxochromene-4-carbonyl]benzenesulfonyl fluoride
PubChem CID19892629
Molecular FormulaC20H18FNO5S
Molecular Weight403.43 g/mol
Exact Mass403.09
IUPAC Name3-[3-(diethylamino)-2-oxochromene-4-carbonyl]benzenesulfonyl fluoride
SMILESCCN(CC)c1c(C(=O)c2cccc(S(=O)(=O)F)c2)c2ccccc2oc1=O
InChIInChI=1S/C20H18FNO5S/c1-3-22(4-2)18-17(15-10-5-6-11-16(15)27-20(18)24)19(23)13-8-7-9-14(12-13)28(21,25)26/h5-12H,3-4H2,1-2H3
InChIKeyCNOGGDKKYOQDCI-UHFFFAOYSA-N
XLogP3.53
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(diethylamino)-2-oxochromene-4-carbonyl]benzenesulfonyl fluoride?
The IUPAC name of 3-[3-(diethylamino)-2-oxochromene-4-carbonyl]benzenesulfonyl fluoride (CID 19892629) is 3-[3-(diethylamino)-2-oxochromene-4-carbonyl]benzenesulfonyl fluoride.
What is the SMILES notation for 3-[3-(diethylamino)-2-oxochromene-4-carbonyl]benzenesulfonyl fluoride?
The canonical SMILES for 3-[3-(diethylamino)-2-oxochromene-4-carbonyl]benzenesulfonyl fluoride is CCN(CC)c1c(C(=O)c2cccc(S(=O)(=O)F)c2)c2ccccc2oc1=O.
What is the InChIKey of 3-[3-(diethylamino)-2-oxochromene-4-carbonyl]benzenesulfonyl fluoride?
The InChIKey is CNOGGDKKYOQDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO5S/c1-3-22(4-2)18-17(15-10-5-6-11-16(15)27-20(18)24)19(23)13-8-7-9-14(12-13)28(21,25)26/h5-12H,3-4H2,1-2H3.
What are the key properties of 3-[3-(diethylamino)-2-oxochromene-4-carbonyl]benzenesulfonyl fluoride?
3-[3-(diethylamino)-2-oxochromene-4-carbonyl]benzenesulfonyl fluoride has a molecular weight of 403.43 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethylamino)-2-oxochromene-4-carbonyl]benzenesulfonyl fluoride is sourced from PubChem (CID 19892629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).