(6-ethyl-4-methyl-2-oxochromen-7-yl) 5-chlorothiophene-2-sulfonate

C16H13ClO5S2 — CID 8823386

IUPAC(6-ethyl-4-methyl-2-oxochromen-7-yl) 5-chlorothiophene-2-sulfonate
SMILESCCc1cc2c(C)cc(=O)oc2cc1OS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C16H13ClO5S2/c1-3-10-7-11-9(2)6-15(18)21-13(11)8-12(10)22-24(19,20)16-5-4-14(17)23-16/h4-8H,3H2,1-2H3
InChIKeyGQMVGFBYRVOSQC-UHFFFAOYSA-N
MW384.86 g/mol
LogP4.15
Rot. Bonds4

About (6-ethyl-4-methyl-2-oxochromen-7-yl) 5-chlorothiophene-2-sulfonate

(6-ethyl-4-methyl-2-oxochromen-7-yl) 5-chlorothiophene-2-sulfonate (PubChem CID 8823386) has the molecular formula C16H13ClO5S2 and a molecular weight of 384.86 g/mol. Its IUPAC name is (6-ethyl-4-methyl-2-oxochromen-7-yl) 5-chlorothiophene-2-sulfonate.

Molecular Properties

Compound Name(6-ethyl-4-methyl-2-oxochromen-7-yl) 5-chlorothiophene-2-sulfonate
PubChem CID8823386
Molecular FormulaC16H13ClO5S2
Molecular Weight384.86 g/mol
Exact Mass383.99
IUPAC Name(6-ethyl-4-methyl-2-oxochromen-7-yl) 5-chlorothiophene-2-sulfonate
SMILESCCc1cc2c(C)cc(=O)oc2cc1OS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C16H13ClO5S2/c1-3-10-7-11-9(2)6-15(18)21-13(11)8-12(10)22-24(19,20)16-5-4-14(17)23-16/h4-8H,3H2,1-2H3
InChIKeyGQMVGFBYRVOSQC-UHFFFAOYSA-N
XLogP4.15
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

6-ethyl-4-methyl-7-pentoxychromen-2-one
CID 86046228
7-(ethoxymethoxy)-6-ethyl-4-methylchromen-2-one
CID 11777481
7-diethoxyphosphinothioyloxy-6-ethyl-4-methylchromen-2-one
CID 10618237
2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 794317
(6-chloro-4-ethyl-2-oxochromen-7-yl) benzenesulfonate
CID 2292434
(4-methyl-2-oxo-6-sulfooxychromen-7-yl) hydrogen sulfate
CID 13963
bis(4-methyl-2-oxochromen-7-yl) sulfate
CID 15217418
(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(3,4-dimethoxyphenyl)acetate
CID 55380662
(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-amino-3-phenylpropanoate
CID 21180115
(2-bromo-4-methylphenyl) 5-chlorothiophene-2-sulfonate
CID 26946854
6,7-bis(2-chloroethyl)-4-methylchromen-2-one
CID 19392047
6-ethyl-7-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one
CID 10002406

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-4-methyl-2-oxochromen-7-yl) 5-chlorothiophene-2-sulfonate?
The IUPAC name of (6-ethyl-4-methyl-2-oxochromen-7-yl) 5-chlorothiophene-2-sulfonate (CID 8823386) is (6-ethyl-4-methyl-2-oxochromen-7-yl) 5-chlorothiophene-2-sulfonate.
What is the SMILES notation for (6-ethyl-4-methyl-2-oxochromen-7-yl) 5-chlorothiophene-2-sulfonate?
The canonical SMILES for (6-ethyl-4-methyl-2-oxochromen-7-yl) 5-chlorothiophene-2-sulfonate is CCc1cc2c(C)cc(=O)oc2cc1OS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of (6-ethyl-4-methyl-2-oxochromen-7-yl) 5-chlorothiophene-2-sulfonate?
The InChIKey is GQMVGFBYRVOSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO5S2/c1-3-10-7-11-9(2)6-15(18)21-13(11)8-12(10)22-24(19,20)16-5-4-14(17)23-16/h4-8H,3H2,1-2H3.
What are the key properties of (6-ethyl-4-methyl-2-oxochromen-7-yl) 5-chlorothiophene-2-sulfonate?
(6-ethyl-4-methyl-2-oxochromen-7-yl) 5-chlorothiophene-2-sulfonate has a molecular weight of 384.86 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-4-methyl-2-oxochromen-7-yl) 5-chlorothiophene-2-sulfonate is sourced from PubChem (CID 8823386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).