1-phenyl-11-propan-2-ylsulfonylundecan-6-one

C20H32O3S — CID 58144246

IUPAC1-phenyl-11-propan-2-ylsulfonylundecan-6-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)CCCCCc1ccccc1
InChIInChI=1S/C20H32O3S/c1-18(2)24(22,23)17-11-5-10-16-20(21)15-9-4-8-14-19-12-6-3-7-13-19/h3,6-7,12-13,18H,4-5,8-11,14-17H2,1-2H3
InChIKeyWOUUCIKRGBBDDR-UHFFFAOYSA-N
MW352.54 g/mol
LogP4.74
Rot. Bonds13

About 1-phenyl-11-propan-2-ylsulfonylundecan-6-one

1-phenyl-11-propan-2-ylsulfonylundecan-6-one (PubChem CID 58144246) has the molecular formula C20H32O3S and a molecular weight of 352.54 g/mol. Its IUPAC name is 1-phenyl-11-propan-2-ylsulfonylundecan-6-one.

Molecular Properties

Compound Name1-phenyl-11-propan-2-ylsulfonylundecan-6-one
PubChem CID58144246
Molecular FormulaC20H32O3S
Molecular Weight352.54 g/mol
Exact Mass352.21
IUPAC Name1-phenyl-11-propan-2-ylsulfonylundecan-6-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)CCCCCc1ccccc1
InChIInChI=1S/C20H32O3S/c1-18(2)24(22,23)17-11-5-10-16-20(21)15-9-4-8-14-19-12-6-3-7-13-19/h3,6-7,12-13,18H,4-5,8-11,14-17H2,1-2H3
InChIKeyWOUUCIKRGBBDDR-UHFFFAOYSA-N
XLogP4.74
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.54
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,9-diphenylnonan-5-one
CID 23467830
1-(4-phenoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58145546
3-(4-phenylbutylsulfonyl)butanoic acid
CID 114333686
methyl 4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]butanoate
CID 59546172
1-(1H-indol-3-yl)-9-propan-2-ylsulfonylnonan-4-one
CID 58145050
2-methyl-9-phenylnonan-3-one
CID 58366233
13-phenyltridecane-2,4-dione
CID 19792481
N,N-dimethyl-4-(8-propan-2-ylsulfonyloctyl)aniline
CID 59545884
2-methyl-7-phenylheptan-3-one
CID 13129845
10-phenyldecane-1-sulfonic acid
CID 58984189
1-phenyl-4-propan-2-ylsulfonylbutan-1-one
CID 64635424
3-(3-phenylpropylsulfonyl)butan-2-ol
CID 122142904

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-11-propan-2-ylsulfonylundecan-6-one?
The IUPAC name of 1-phenyl-11-propan-2-ylsulfonylundecan-6-one (CID 58144246) is 1-phenyl-11-propan-2-ylsulfonylundecan-6-one.
What is the SMILES notation for 1-phenyl-11-propan-2-ylsulfonylundecan-6-one?
The canonical SMILES for 1-phenyl-11-propan-2-ylsulfonylundecan-6-one is CC(C)S(=O)(=O)CCCCCC(=O)CCCCCc1ccccc1.
What is the InChIKey of 1-phenyl-11-propan-2-ylsulfonylundecan-6-one?
The InChIKey is WOUUCIKRGBBDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3S/c1-18(2)24(22,23)17-11-5-10-16-20(21)15-9-4-8-14-19-12-6-3-7-13-19/h3,6-7,12-13,18H,4-5,8-11,14-17H2,1-2H3.
What are the key properties of 1-phenyl-11-propan-2-ylsulfonylundecan-6-one?
1-phenyl-11-propan-2-ylsulfonylundecan-6-one has a molecular weight of 352.54 g/mol, XLogP of 4.74, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-11-propan-2-ylsulfonylundecan-6-one is sourced from PubChem (CID 58144246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).