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

C22H28O4S — CID 58145546

IUPAC1-(4-phenoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H28O4S/c1-18(2)27(24,25)16-8-4-5-9-20(23)17-19-12-14-22(15-13-19)26-21-10-6-3-7-11-21/h3,6-7,10-15,18H,4-5,8-9,16-17H2,1-2H3
InChIKeyZXCYOEZAUFDRST-UHFFFAOYSA-N
MW388.53 g/mol
LogP4.97
Rot. Bonds11

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

1-(4-phenoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one (PubChem CID 58145546) has the molecular formula C22H28O4S and a molecular weight of 388.53 g/mol. Its IUPAC name is 1-(4-phenoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one.

Molecular Properties

Compound Name1-(4-phenoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
PubChem CID58145546
Molecular FormulaC22H28O4S
Molecular Weight388.53 g/mol
Exact Mass388.17
IUPAC Name1-(4-phenoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H28O4S/c1-18(2)27(24,25)16-8-4-5-9-20(23)17-19-12-14-22(15-13-19)26-21-10-6-3-7-11-21/h3,6-7,10-15,18H,4-5,8-9,16-17H2,1-2H3
InChIKeyZXCYOEZAUFDRST-UHFFFAOYSA-N
XLogP4.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.97
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

1-(4-methylsulfinylphenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58145507
1-phenyl-11-propan-2-ylsulfonylundecan-6-one
CID 58144246
6-chloro-1-(4-phenoxyphenyl)hexan-2-one
CID 176903490
4-(2-oxo-7-propan-2-ylsulfonylheptyl)-N-propan-2-ylbenzenesulfonamide
CID 58145480
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-(2-fluoro-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144512
1-(1H-indol-3-yl)-9-propan-2-ylsulfonylnonan-4-one
CID 58145050
1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58145755
1-phenylheptadecan-2-one
CID 12920609
1-phenyldecane-2,9-dione
CID 146832793
5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
CID 58145441

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one?
The IUPAC name of 1-(4-phenoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one (CID 58145546) is 1-(4-phenoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one.
What is the SMILES notation for 1-(4-phenoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one?
The canonical SMILES for 1-(4-phenoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one is CC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-(4-phenoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one?
The InChIKey is ZXCYOEZAUFDRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4S/c1-18(2)27(24,25)16-8-4-5-9-20(23)17-19-12-14-22(15-13-19)26-21-10-6-3-7-11-21/h3,6-7,10-15,18H,4-5,8-9,16-17H2,1-2H3.
What are the key properties of 1-(4-phenoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one?
1-(4-phenoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one has a molecular weight of 388.53 g/mol, XLogP of 4.97, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one is sourced from PubChem (CID 58145546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).