1-(4-methylsulfinylphenyl)-7-propan-2-ylsulfonylheptan-2-one

C17H26O4S2 — CID 58145507

IUPAC1-(4-methylsulfinylphenyl)-7-propan-2-ylsulfonylheptan-2-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(S(C)=O)cc1
InChIInChI=1S/C17H26O4S2/c1-14(2)23(20,21)12-6-4-5-7-16(18)13-15-8-10-17(11-9-15)22(3)19/h8-11,14H,4-7,12-13H2,1-3H3
InChIKeyCWUFTZFFLVPQSP-UHFFFAOYSA-N
MW358.53 g/mol
LogP2.92
Rot. Bonds10

About 1-(4-methylsulfinylphenyl)-7-propan-2-ylsulfonylheptan-2-one

1-(4-methylsulfinylphenyl)-7-propan-2-ylsulfonylheptan-2-one (PubChem CID 58145507) has the molecular formula C17H26O4S2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 1-(4-methylsulfinylphenyl)-7-propan-2-ylsulfonylheptan-2-one.

Molecular Properties

Compound Name1-(4-methylsulfinylphenyl)-7-propan-2-ylsulfonylheptan-2-one
PubChem CID58145507
Molecular FormulaC17H26O4S2
Molecular Weight358.53 g/mol
Exact Mass358.13
IUPAC Name1-(4-methylsulfinylphenyl)-7-propan-2-ylsulfonylheptan-2-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(S(C)=O)cc1
InChIInChI=1S/C17H26O4S2/c1-14(2)23(20,21)12-6-4-5-7-16(18)13-15-8-10-17(11-9-15)22(3)19/h8-11,14H,4-7,12-13H2,1-3H3
InChIKeyCWUFTZFFLVPQSP-UHFFFAOYSA-N
XLogP2.92
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-oxo-7-propan-2-ylsulfonylheptyl)-N-propan-2-ylbenzenesulfonamide
CID 58145480
1-(4-phenoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58145546
1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144407
1-(3,4-diethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144729
1-[3-ethyl-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58145511
1-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58143978
1-(2-fluoro-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144512
1-phenyl-11-propan-2-ylsulfonylundecan-6-one
CID 58144246
1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58145755
5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
CID 58145441
1-(1H-indol-3-yl)-9-propan-2-ylsulfonylnonan-4-one
CID 58145050
1-(1,7-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144332

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfinylphenyl)-7-propan-2-ylsulfonylheptan-2-one?
The IUPAC name of 1-(4-methylsulfinylphenyl)-7-propan-2-ylsulfonylheptan-2-one (CID 58145507) is 1-(4-methylsulfinylphenyl)-7-propan-2-ylsulfonylheptan-2-one.
What is the SMILES notation for 1-(4-methylsulfinylphenyl)-7-propan-2-ylsulfonylheptan-2-one?
The canonical SMILES for 1-(4-methylsulfinylphenyl)-7-propan-2-ylsulfonylheptan-2-one is CC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(S(C)=O)cc1.
What is the InChIKey of 1-(4-methylsulfinylphenyl)-7-propan-2-ylsulfonylheptan-2-one?
The InChIKey is CWUFTZFFLVPQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4S2/c1-14(2)23(20,21)12-6-4-5-7-16(18)13-15-8-10-17(11-9-15)22(3)19/h8-11,14H,4-7,12-13H2,1-3H3.
What are the key properties of 1-(4-methylsulfinylphenyl)-7-propan-2-ylsulfonylheptan-2-one?
1-(4-methylsulfinylphenyl)-7-propan-2-ylsulfonylheptan-2-one has a molecular weight of 358.53 g/mol, XLogP of 2.92, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfinylphenyl)-7-propan-2-ylsulfonylheptan-2-one is sourced from PubChem (CID 58145507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).