2-[1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane

C19H28O4S — CID 73118103

IUPAC2-[1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane
SMILESCC1CCC2(CCCCO2)OC1C(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H28O4S/c1-15-10-12-19(11-6-7-13-22-19)23-18(15)16(2)14-24(20,21)17-8-4-3-5-9-17/h3-5,8-9,15-16,18H,6-7,10-14H2,1-2H3
InChIKeyLUGOKDQIFQWAKA-UHFFFAOYSA-N
MW352.50 g/mol
LogP3.81
Rot. Bonds4

About 2-[1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane

2-[1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane (PubChem CID 73118103) has the molecular formula C19H28O4S and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane
PubChem CID73118103
Molecular FormulaC19H28O4S
Molecular Weight352.50 g/mol
Exact Mass352.17
IUPAC Name2-[1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane
SMILESCC1CCC2(CCCCO2)OC1C(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H28O4S/c1-15-10-12-19(11-6-7-13-22-19)23-18(15)16(2)14-24(20,21)17-8-4-3-5-9-17/h3-5,8-9,15-16,18H,6-7,10-14H2,1-2H3
InChIKeyLUGOKDQIFQWAKA-UHFFFAOYSA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane?
The IUPAC name of 2-[1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane (CID 73118103) is 2-[1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane.
What is the SMILES notation for 2-[1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane?
The canonical SMILES for 2-[1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane is CC1CCC2(CCCCO2)OC1C(C)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane?
The InChIKey is LUGOKDQIFQWAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4S/c1-15-10-12-19(11-6-7-13-22-19)23-18(15)16(2)14-24(20,21)17-8-4-3-5-9-17/h3-5,8-9,15-16,18H,6-7,10-14H2,1-2H3.
What are the key properties of 2-[1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane?
2-[1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane has a molecular weight of 352.50 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane is sourced from PubChem (CID 73118103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).