3-chloro-3-(4-methylphenyl)sulfonylsulfanylspiro[chromene-2,1'-cyclohexane]-4-one

C21H21ClO4S2 — CID 11837042

IUPAC3-chloro-3-(4-methylphenyl)sulfonylsulfanylspiro[chromene-2,1'-cyclohexane]-4-one
SMILESCc1ccc(S(=O)(=O)SC2(Cl)C(=O)c3ccccc3OC23CCCCC3)cc1
InChIInChI=1S/C21H21ClO4S2/c1-15-9-11-16(12-10-15)28(24,25)27-21(22)19(23)17-7-3-4-8-18(17)26-20(21)13-5-2-6-14-20/h3-4,7-12H,2,5-6,13-14H2,1H3
InChIKeyZHFRDYKLEQVEET-UHFFFAOYSA-N
MW436.98 g/mol
LogP5.33
Rot. Bonds3

About 3-chloro-3-(4-methylphenyl)sulfonylsulfanylspiro[chromene-2,1'-cyclohexane]-4-one

3-chloro-3-(4-methylphenyl)sulfonylsulfanylspiro[chromene-2,1'-cyclohexane]-4-one (PubChem CID 11837042) has the molecular formula C21H21ClO4S2 and a molecular weight of 436.98 g/mol. Its IUPAC name is 3-chloro-3-(4-methylphenyl)sulfonylsulfanylspiro[chromene-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name3-chloro-3-(4-methylphenyl)sulfonylsulfanylspiro[chromene-2,1'-cyclohexane]-4-one
PubChem CID11837042
Molecular FormulaC21H21ClO4S2
Molecular Weight436.98 g/mol
Exact Mass436.06
IUPAC Name3-chloro-3-(4-methylphenyl)sulfonylsulfanylspiro[chromene-2,1'-cyclohexane]-4-one
SMILESCc1ccc(S(=O)(=O)SC2(Cl)C(=O)c3ccccc3OC23CCCCC3)cc1
InChIInChI=1S/C21H21ClO4S2/c1-15-9-11-16(12-10-15)28(24,25)27-21(22)19(23)17-7-3-4-8-18(17)26-20(21)13-5-2-6-14-20/h3-4,7-12H,2,5-6,13-14H2,1H3
InChIKeyZHFRDYKLEQVEET-UHFFFAOYSA-N
XLogP5.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.98
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-(4-methylphenyl)sulfonylsulfanylspiro[chromene-2,1'-cyclohexane]-4-one?
The IUPAC name of 3-chloro-3-(4-methylphenyl)sulfonylsulfanylspiro[chromene-2,1'-cyclohexane]-4-one (CID 11837042) is 3-chloro-3-(4-methylphenyl)sulfonylsulfanylspiro[chromene-2,1'-cyclohexane]-4-one.
What is the SMILES notation for 3-chloro-3-(4-methylphenyl)sulfonylsulfanylspiro[chromene-2,1'-cyclohexane]-4-one?
The canonical SMILES for 3-chloro-3-(4-methylphenyl)sulfonylsulfanylspiro[chromene-2,1'-cyclohexane]-4-one is Cc1ccc(S(=O)(=O)SC2(Cl)C(=O)c3ccccc3OC23CCCCC3)cc1.
What is the InChIKey of 3-chloro-3-(4-methylphenyl)sulfonylsulfanylspiro[chromene-2,1'-cyclohexane]-4-one?
The InChIKey is ZHFRDYKLEQVEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClO4S2/c1-15-9-11-16(12-10-15)28(24,25)27-21(22)19(23)17-7-3-4-8-18(17)26-20(21)13-5-2-6-14-20/h3-4,7-12H,2,5-6,13-14H2,1H3.
What are the key properties of 3-chloro-3-(4-methylphenyl)sulfonylsulfanylspiro[chromene-2,1'-cyclohexane]-4-one?
3-chloro-3-(4-methylphenyl)sulfonylsulfanylspiro[chromene-2,1'-cyclohexane]-4-one has a molecular weight of 436.98 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(4-methylphenyl)sulfonylsulfanylspiro[chromene-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 11837042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).