(5R,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane

C16H22O4S — CID 11197672

IUPAC(5R,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane
SMILESCc1ccc(S(=O)(=O)[C@@H]2CCCO[C@@]23CCCCO3)cc1
InChIInChI=1S/C16H22O4S/c1-13-6-8-14(9-7-13)21(17,18)15-5-4-12-20-16(15)10-2-3-11-19-16/h6-9,15H,2-5,10-12H2,1H3/t15-,16+/m1/s1
InChIKeyZQQPCZYKPLJYIY-CVEARBPZSA-N
MW310.41 g/mol
LogP2.84
Rot. Bonds2

About (5R,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane

(5R,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane (PubChem CID 11197672) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is (5R,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane.

Molecular Properties

Compound Name(5R,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane
PubChem CID11197672
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name(5R,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane
SMILESCc1ccc(S(=O)(=O)[C@@H]2CCCO[C@@]23CCCCO3)cc1
InChIInChI=1S/C16H22O4S/c1-13-6-8-14(9-7-13)21(17,18)15-5-4-12-20-16(15)10-2-3-11-19-16/h6-9,15H,2-5,10-12H2,1H3/t15-,16+/m1/s1
InChIKeyZQQPCZYKPLJYIY-CVEARBPZSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane?
The IUPAC name of (5R,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane (CID 11197672) is (5R,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane.
What is the SMILES notation for (5R,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane?
The canonical SMILES for (5R,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane is Cc1ccc(S(=O)(=O)[C@@H]2CCCO[C@@]23CCCCO3)cc1.
What is the InChIKey of (5R,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane?
The InChIKey is ZQQPCZYKPLJYIY-CVEARBPZSA-N. The full InChI is InChI=1S/C16H22O4S/c1-13-6-8-14(9-7-13)21(17,18)15-5-4-12-20-16(15)10-2-3-11-19-16/h6-9,15H,2-5,10-12H2,1H3/t15-,16+/m1/s1.
What are the key properties of (5R,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane?
(5R,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane has a molecular weight of 310.41 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane is sourced from PubChem (CID 11197672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).