3-[(4-chlorophenyl)sulfonylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane

C27H35ClO5S — CID 46210643

IUPAC3-[(4-chlorophenyl)sulfonylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane
SMILESO=S(=O)(CC1(c2ccccc2)COC2(CCCCCCCCCCC2)OO1)c1ccc(Cl)cc1
InChIInChI=1S/C27H35ClO5S/c28-24-15-17-25(18-16-24)34(29,30)22-26(23-13-9-8-10-14-23)21-31-27(33-32-26)19-11-6-4-2-1-3-5-7-12-20-27/h8-10,13-18H,1-7,11-12,19-22H2
InChIKeyWAHUHADMHQJAPH-UHFFFAOYSA-N
MW507.09 g/mol
LogP6.99
Rot. Bonds4

About 3-[(4-chlorophenyl)sulfonylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane

3-[(4-chlorophenyl)sulfonylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane (PubChem CID 46210643) has the molecular formula C27H35ClO5S and a molecular weight of 507.09 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfonylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfonylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane
PubChem CID46210643
Molecular FormulaC27H35ClO5S
Molecular Weight507.09 g/mol
Exact Mass506.19
IUPAC Name3-[(4-chlorophenyl)sulfonylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane
SMILESO=S(=O)(CC1(c2ccccc2)COC2(CCCCCCCCCCC2)OO1)c1ccc(Cl)cc1
InChIInChI=1S/C27H35ClO5S/c28-24-15-17-25(18-16-24)34(29,30)22-26(23-13-9-8-10-14-23)21-31-27(33-32-26)19-11-6-4-2-1-3-5-7-12-20-27/h8-10,13-18H,1-7,11-12,19-22H2
InChIKeyWAHUHADMHQJAPH-UHFFFAOYSA-N
XLogP6.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.09
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfonylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane?
The IUPAC name of 3-[(4-chlorophenyl)sulfonylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane (CID 46210643) is 3-[(4-chlorophenyl)sulfonylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfonylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane?
The canonical SMILES for 3-[(4-chlorophenyl)sulfonylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane is O=S(=O)(CC1(c2ccccc2)COC2(CCCCCCCCCCC2)OO1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)sulfonylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane?
The InChIKey is WAHUHADMHQJAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClO5S/c28-24-15-17-25(18-16-24)34(29,30)22-26(23-13-9-8-10-14-23)21-31-27(33-32-26)19-11-6-4-2-1-3-5-7-12-20-27/h8-10,13-18H,1-7,11-12,19-22H2.
What are the key properties of 3-[(4-chlorophenyl)sulfonylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane?
3-[(4-chlorophenyl)sulfonylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane has a molecular weight of 507.09 g/mol, XLogP of 6.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)sulfonylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane is sourced from PubChem (CID 46210643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).