tert-butyl 2-[8-[chloro-(4-methylphenyl)sulfinylmethyl]-1,4-dioxaspiro[4.5]decan-8-yl]acetate

C22H31ClO5S — CID 11270682

IUPACtert-butyl 2-[8-[chloro-(4-methylphenyl)sulfinylmethyl]-1,4-dioxaspiro[4.5]decan-8-yl]acetate
SMILESCc1ccc(S(=O)C(Cl)C2(CC(=O)OC(C)(C)C)CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C22H31ClO5S/c1-16-5-7-17(8-6-16)29(25)19(23)21(15-18(24)28-20(2,3)4)9-11-22(12-10-21)26-13-14-27-22/h5-8,19H,9-15H2,1-4H3
InChIKeyFVMRSDLNMMSZGW-UHFFFAOYSA-N
MW443.01 g/mol
LogP4.70
Rot. Bonds5

About tert-butyl 2-[8-[chloro-(4-methylphenyl)sulfinylmethyl]-1,4-dioxaspiro[4.5]decan-8-yl]acetate

tert-butyl 2-[8-[chloro-(4-methylphenyl)sulfinylmethyl]-1,4-dioxaspiro[4.5]decan-8-yl]acetate (PubChem CID 11270682) has the molecular formula C22H31ClO5S and a molecular weight of 443.01 g/mol. Its IUPAC name is tert-butyl 2-[8-[chloro-(4-methylphenyl)sulfinylmethyl]-1,4-dioxaspiro[4.5]decan-8-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[8-[chloro-(4-methylphenyl)sulfinylmethyl]-1,4-dioxaspiro[4.5]decan-8-yl]acetate
PubChem CID11270682
Molecular FormulaC22H31ClO5S
Molecular Weight443.01 g/mol
Exact Mass442.16
IUPAC Nametert-butyl 2-[8-[chloro-(4-methylphenyl)sulfinylmethyl]-1,4-dioxaspiro[4.5]decan-8-yl]acetate
SMILESCc1ccc(S(=O)C(Cl)C2(CC(=O)OC(C)(C)C)CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C22H31ClO5S/c1-16-5-7-17(8-6-16)29(25)19(23)21(15-18(24)28-20(2,3)4)9-11-22(12-10-21)26-13-14-27-22/h5-8,19H,9-15H2,1-4H3
InChIKeyFVMRSDLNMMSZGW-UHFFFAOYSA-N
XLogP4.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.01
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[8-[chloro-(4-methylphenyl)sulfinylmethyl]-1,4-dioxaspiro[4.5]decan-8-yl]acetate?
The IUPAC name of tert-butyl 2-[8-[chloro-(4-methylphenyl)sulfinylmethyl]-1,4-dioxaspiro[4.5]decan-8-yl]acetate (CID 11270682) is tert-butyl 2-[8-[chloro-(4-methylphenyl)sulfinylmethyl]-1,4-dioxaspiro[4.5]decan-8-yl]acetate.
What is the SMILES notation for tert-butyl 2-[8-[chloro-(4-methylphenyl)sulfinylmethyl]-1,4-dioxaspiro[4.5]decan-8-yl]acetate?
The canonical SMILES for tert-butyl 2-[8-[chloro-(4-methylphenyl)sulfinylmethyl]-1,4-dioxaspiro[4.5]decan-8-yl]acetate is Cc1ccc(S(=O)C(Cl)C2(CC(=O)OC(C)(C)C)CCC3(CC2)OCCO3)cc1.
What is the InChIKey of tert-butyl 2-[8-[chloro-(4-methylphenyl)sulfinylmethyl]-1,4-dioxaspiro[4.5]decan-8-yl]acetate?
The InChIKey is FVMRSDLNMMSZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClO5S/c1-16-5-7-17(8-6-16)29(25)19(23)21(15-18(24)28-20(2,3)4)9-11-22(12-10-21)26-13-14-27-22/h5-8,19H,9-15H2,1-4H3.
What are the key properties of tert-butyl 2-[8-[chloro-(4-methylphenyl)sulfinylmethyl]-1,4-dioxaspiro[4.5]decan-8-yl]acetate?
tert-butyl 2-[8-[chloro-(4-methylphenyl)sulfinylmethyl]-1,4-dioxaspiro[4.5]decan-8-yl]acetate has a molecular weight of 443.01 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[8-[chloro-(4-methylphenyl)sulfinylmethyl]-1,4-dioxaspiro[4.5]decan-8-yl]acetate is sourced from PubChem (CID 11270682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).