(4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl) benzenesulfonate

C20H20O5S — CID 10761803

IUPAC(4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl) benzenesulfonate
SMILESO=C1CC2(CCCCC2)Oc2ccc(OS(=O)(=O)c3ccccc3)cc21
InChIInChI=1S/C20H20O5S/c21-18-14-20(11-5-2-6-12-20)24-19-10-9-15(13-17(18)19)25-26(22,23)16-7-3-1-4-8-16/h1,3-4,7-10,13H,2,5-6,11-12,14H2
InChIKeyJGZHPJNFDYQPTH-UHFFFAOYSA-N
MW372.44 g/mol
LogP4.12
Rot. Bonds3

About (4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl) benzenesulfonate

(4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl) benzenesulfonate (PubChem CID 10761803) has the molecular formula C20H20O5S and a molecular weight of 372.44 g/mol. Its IUPAC name is (4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl) benzenesulfonate.

Molecular Properties

Compound Name(4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl) benzenesulfonate
PubChem CID10761803
Molecular FormulaC20H20O5S
Molecular Weight372.44 g/mol
Exact Mass372.10
IUPAC Name(4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl) benzenesulfonate
SMILESO=C1CC2(CCCCC2)Oc2ccc(OS(=O)(=O)c3ccccc3)cc21
InChIInChI=1S/C20H20O5S/c21-18-14-20(11-5-2-6-12-20)24-19-10-9-15(13-17(18)19)25-26(22,23)16-7-3-1-4-8-16/h1,3-4,7-10,13H,2,5-6,11-12,14H2
InChIKeyJGZHPJNFDYQPTH-UHFFFAOYSA-N
XLogP4.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

6-methylspiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 90985582
6-hydroxyspiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 3243908
6-ethylspiro[3H-chromene-2,1'-cyclopentane]-4-one
CID 91264802
1'-benzylsulfonyl-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100760013
7-methoxyspiro[3H-chromene-2,1'-cyclooctane]-4-one
CID 114672429
6-phenylmethoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 82045706
6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
CID 67468525
methyl 4-oxospiro[3H-chromene-2,1'-cyclopentane]-6-carboxylate
CID 58407044
N-butyl-2-(4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl)oxyacetamide
CID 22427225
6-methoxy-1'-(2-phenoxyacetyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 44770200
N-[(4-methoxyphenyl)methyl]-2-(4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl)oxyacetamide
CID 22427224
1'-methyl-6-[(2-methylpropan-2-yl)oxy]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 139314084

Frequently Asked Questions

What is the IUPAC name of (4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl) benzenesulfonate?
The IUPAC name of (4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl) benzenesulfonate (CID 10761803) is (4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl) benzenesulfonate.
What is the SMILES notation for (4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl) benzenesulfonate?
The canonical SMILES for (4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl) benzenesulfonate is O=C1CC2(CCCCC2)Oc2ccc(OS(=O)(=O)c3ccccc3)cc21.
What is the InChIKey of (4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl) benzenesulfonate?
The InChIKey is JGZHPJNFDYQPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5S/c21-18-14-20(11-5-2-6-12-20)24-19-10-9-15(13-17(18)19)25-26(22,23)16-7-3-1-4-8-16/h1,3-4,7-10,13H,2,5-6,11-12,14H2.
What are the key properties of (4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl) benzenesulfonate?
(4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl) benzenesulfonate has a molecular weight of 372.44 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl) benzenesulfonate is sourced from PubChem (CID 10761803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).