9-[(4-chlorophenyl)sulfinylmethyl]-9-methyl-7,8,12-trioxaspiro[5.6]dodecane

C17H23ClO4S — CID 134928767

IUPAC9-[(4-chlorophenyl)sulfinylmethyl]-9-methyl-7,8,12-trioxaspiro[5.6]dodecane
SMILESCC1(CS(=O)c2ccc(Cl)cc2)CCOC2(CCCCC2)OO1
InChIInChI=1S/C17H23ClO4S/c1-16(13-23(19)15-7-5-14(18)6-8-15)11-12-20-17(22-21-16)9-3-2-4-10-17/h5-8H,2-4,9-13H2,1H3
InChIKeyMCMWGHFPHKUFIZ-UHFFFAOYSA-N
MW358.89 g/mol
LogP4.24
Rot. Bonds3

About 9-[(4-chlorophenyl)sulfinylmethyl]-9-methyl-7,8,12-trioxaspiro[5.6]dodecane

9-[(4-chlorophenyl)sulfinylmethyl]-9-methyl-7,8,12-trioxaspiro[5.6]dodecane (PubChem CID 134928767) has the molecular formula C17H23ClO4S and a molecular weight of 358.89 g/mol. Its IUPAC name is 9-[(4-chlorophenyl)sulfinylmethyl]-9-methyl-7,8,12-trioxaspiro[5.6]dodecane.

Molecular Properties

Compound Name9-[(4-chlorophenyl)sulfinylmethyl]-9-methyl-7,8,12-trioxaspiro[5.6]dodecane
PubChem CID134928767
Molecular FormulaC17H23ClO4S
Molecular Weight358.89 g/mol
Exact Mass358.10
IUPAC Name9-[(4-chlorophenyl)sulfinylmethyl]-9-methyl-7,8,12-trioxaspiro[5.6]dodecane
SMILESCC1(CS(=O)c2ccc(Cl)cc2)CCOC2(CCCCC2)OO1
InChIInChI=1S/C17H23ClO4S/c1-16(13-23(19)15-7-5-14(18)6-8-15)11-12-20-17(22-21-16)9-3-2-4-10-17/h5-8H,2-4,9-13H2,1H3
InChIKeyMCMWGHFPHKUFIZ-UHFFFAOYSA-N
XLogP4.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-Chlorophenyl)sulfonylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane
CID 11417105
8-[(4-Chlorophenyl)sulfonylmethyl]-8-methyl-6,7,10-trioxaspiro[4.5]decane
CID 44420364
9-[(4-Chlorophenyl)sulfonylmethyl]-9-methyl-7,8,12-trioxaspiro[5.6]dodecane
CID 16066838
8-[(4-Chlorophenyl)sulfonylmethyl]-8-methyl-6,7,11-trioxaspiro[4.6]undecane
CID 44420337
3,3-Dibutyl-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane
CID 71597949
6-[(4-Chlorophenyl)sulfanylmethyl]-6-methyl-3,3-dipentyl-1,2,4-trioxane
CID 71598074
3,3-Dibutyl-6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-1,2,4-trioxane
CID 71598075
6-[(4-Chlorophenyl)sulfonylmethyl]-6-methyl-3,3-dipentyl-1,2,4-trioxane
CID 71598354
3-[(4-Chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane
CID 11688488
3-[(4-Chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.10]hexadecane
CID 134927967
7-[(4-Chlorophenyl)sulfinylmethyl]-7-methylspiro[1,2,4-trioxepane-3,2'-adamantane]
CID 134928768
8-[(4-Chlorophenyl)sulfinylmethyl]-8-methyl-6,7,11-trioxaspiro[4.6]undecane
CID 134929145

Frequently Asked Questions

What is the IUPAC name of 9-[(4-chlorophenyl)sulfinylmethyl]-9-methyl-7,8,12-trioxaspiro[5.6]dodecane?
The IUPAC name of 9-[(4-chlorophenyl)sulfinylmethyl]-9-methyl-7,8,12-trioxaspiro[5.6]dodecane (CID 134928767) is 9-[(4-chlorophenyl)sulfinylmethyl]-9-methyl-7,8,12-trioxaspiro[5.6]dodecane.
What is the SMILES notation for 9-[(4-chlorophenyl)sulfinylmethyl]-9-methyl-7,8,12-trioxaspiro[5.6]dodecane?
The canonical SMILES for 9-[(4-chlorophenyl)sulfinylmethyl]-9-methyl-7,8,12-trioxaspiro[5.6]dodecane is CC1(CS(=O)c2ccc(Cl)cc2)CCOC2(CCCCC2)OO1.
What is the InChIKey of 9-[(4-chlorophenyl)sulfinylmethyl]-9-methyl-7,8,12-trioxaspiro[5.6]dodecane?
The InChIKey is MCMWGHFPHKUFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO4S/c1-16(13-23(19)15-7-5-14(18)6-8-15)11-12-20-17(22-21-16)9-3-2-4-10-17/h5-8H,2-4,9-13H2,1H3.
What are the key properties of 9-[(4-chlorophenyl)sulfinylmethyl]-9-methyl-7,8,12-trioxaspiro[5.6]dodecane?
9-[(4-chlorophenyl)sulfinylmethyl]-9-methyl-7,8,12-trioxaspiro[5.6]dodecane has a molecular weight of 358.89 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-chlorophenyl)sulfinylmethyl]-9-methyl-7,8,12-trioxaspiro[5.6]dodecane is sourced from PubChem (CID 134928767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).