(6-chloro-4-ethyl-2-oxochromen-7-yl) benzenesulfonate

C17H13ClO5S — CID 2292434

IUPAC(6-chloro-4-ethyl-2-oxochromen-7-yl) benzenesulfonate
SMILESCCc1cc(=O)oc2cc(OS(=O)(=O)c3ccccc3)c(Cl)cc12
InChIInChI=1S/C17H13ClO5S/c1-2-11-8-17(19)22-15-10-16(14(18)9-13(11)15)23-24(20,21)12-6-4-3-5-7-12/h3-10H,2H2,1H3
InChIKeyKLAXJSWBPCISKZ-UHFFFAOYSA-N
MW364.81 g/mol
LogP3.78
Rot. Bonds4

About (6-chloro-4-ethyl-2-oxochromen-7-yl) benzenesulfonate

(6-chloro-4-ethyl-2-oxochromen-7-yl) benzenesulfonate (PubChem CID 2292434) has the molecular formula C17H13ClO5S and a molecular weight of 364.81 g/mol. Its IUPAC name is (6-chloro-4-ethyl-2-oxochromen-7-yl) benzenesulfonate.

Molecular Properties

Compound Name(6-chloro-4-ethyl-2-oxochromen-7-yl) benzenesulfonate
PubChem CID2292434
Molecular FormulaC17H13ClO5S
Molecular Weight364.81 g/mol
Exact Mass364.02
IUPAC Name(6-chloro-4-ethyl-2-oxochromen-7-yl) benzenesulfonate
SMILESCCc1cc(=O)oc2cc(OS(=O)(=O)c3ccccc3)c(Cl)cc12
InChIInChI=1S/C17H13ClO5S/c1-2-11-8-17(19)22-15-10-16(14(18)9-13(11)15)23-24(20,21)12-6-4-3-5-7-12/h3-10H,2H2,1H3
InChIKeyKLAXJSWBPCISKZ-UHFFFAOYSA-N
XLogP3.78
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 53.78
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

(4-butyl-6-chloro-2-oxochromen-7-yl) 4-methylbenzenesulfonate
CID 2293295
6-chloro-4-ethyl-7-phenylmethoxychromen-2-one
CID 886322
6-chloro-4-ethyl-7-[(1R)-1-phenylethoxy]chromen-2-one
CID 7375637
6-chloro-4-ethyl-7-(1-phenylethoxy)chromen-2-one
CID 2917581
6-chloro-4-ethyl-7-phenacyloxychromen-2-one
CID 4914995
6-chloro-7-[(4-chlorophenyl)methoxy]-4-ethylchromen-2-one
CID 23824130
6-chloro-7-(2-chloroprop-2-enoxy)-4-ethylchromen-2-one
CID 805749
(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3836734
6-chloro-4-ethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 8015717
(6-chloro-4-ethyl-2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 4310706
7-butoxy-6-chloro-4-propylchromen-2-one
CID 2222811
(4-ethyl-6-hydroxy-2-oxochromen-7-yl) benzoate
CID 176776956

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4-ethyl-2-oxochromen-7-yl) benzenesulfonate?
The IUPAC name of (6-chloro-4-ethyl-2-oxochromen-7-yl) benzenesulfonate (CID 2292434) is (6-chloro-4-ethyl-2-oxochromen-7-yl) benzenesulfonate.
What is the SMILES notation for (6-chloro-4-ethyl-2-oxochromen-7-yl) benzenesulfonate?
The canonical SMILES for (6-chloro-4-ethyl-2-oxochromen-7-yl) benzenesulfonate is CCc1cc(=O)oc2cc(OS(=O)(=O)c3ccccc3)c(Cl)cc12.
What is the InChIKey of (6-chloro-4-ethyl-2-oxochromen-7-yl) benzenesulfonate?
The InChIKey is KLAXJSWBPCISKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO5S/c1-2-11-8-17(19)22-15-10-16(14(18)9-13(11)15)23-24(20,21)12-6-4-3-5-7-12/h3-10H,2H2,1H3.
What are the key properties of (6-chloro-4-ethyl-2-oxochromen-7-yl) benzenesulfonate?
(6-chloro-4-ethyl-2-oxochromen-7-yl) benzenesulfonate has a molecular weight of 364.81 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4-ethyl-2-oxochromen-7-yl) benzenesulfonate is sourced from PubChem (CID 2292434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).