1-(4-hexylsulfonylphenyl)-3-methylbutan-1-one

C17H26O3S — CID 94780157

IUPAC1-(4-hexylsulfonylphenyl)-3-methylbutan-1-one
SMILESCCCCCCS(=O)(=O)c1ccc(C(=O)CC(C)C)cc1
InChIInChI=1S/C17H26O3S/c1-4-5-6-7-12-21(19,20)16-10-8-15(9-11-16)17(18)13-14(2)3/h8-11,14H,4-7,12-13H2,1-3H3
InChIKeyYJPJETFJFWDPNF-UHFFFAOYSA-N
MW310.46 g/mol
LogP4.27
Rot. Bonds9

About 1-(4-hexylsulfonylphenyl)-3-methylbutan-1-one

1-(4-hexylsulfonylphenyl)-3-methylbutan-1-one (PubChem CID 94780157) has the molecular formula C17H26O3S and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-(4-hexylsulfonylphenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(4-hexylsulfonylphenyl)-3-methylbutan-1-one
PubChem CID94780157
Molecular FormulaC17H26O3S
Molecular Weight310.46 g/mol
Exact Mass310.16
IUPAC Name1-(4-hexylsulfonylphenyl)-3-methylbutan-1-one
SMILESCCCCCCS(=O)(=O)c1ccc(C(=O)CC(C)C)cc1
InChIInChI=1S/C17H26O3S/c1-4-5-6-7-12-21(19,20)16-10-8-15(9-11-16)17(18)13-14(2)3/h8-11,14H,4-7,12-13H2,1-3H3
InChIKeyYJPJETFJFWDPNF-UHFFFAOYSA-N
XLogP4.27
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 54.27
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

4-hexadecylsulfonylbenzenesulfonate
CID 4569543
1-(4-dodecylsulfonylphenyl)-2,2,2-trifluoroethanone
CID 537254
1-(4-butylphenyl)-3-methylbutan-1-one
CID 43160107
2-[4-(3-methylbutanoyl)phenyl]sulfonylacetamide
CID 82165261
1-[4-(methoxymethylsulfonyl)phenyl]-3-methylbutan-1-one
CID 82165274
4-pentylsulfonylphenol
CID 67000666
1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene
CID 160503976
1-(4-heptylsulfonylphenyl)propan-2-one
CID 70528394
1-[4-(3-hydroxypropylsulfonyl)phenyl]butan-1-one
CID 82164730
1-ethyl-4-octylsulfonylbenzene
CID 123657292
1-dodecyl-4-tetradecylsulfonylbenzene
CID 173458099
N-[4-(3-methylbutanoyl)phenyl]propane-1-sulfonamide
CID 43339119

Frequently Asked Questions

What is the IUPAC name of 1-(4-hexylsulfonylphenyl)-3-methylbutan-1-one?
The IUPAC name of 1-(4-hexylsulfonylphenyl)-3-methylbutan-1-one (CID 94780157) is 1-(4-hexylsulfonylphenyl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(4-hexylsulfonylphenyl)-3-methylbutan-1-one?
The canonical SMILES for 1-(4-hexylsulfonylphenyl)-3-methylbutan-1-one is CCCCCCS(=O)(=O)c1ccc(C(=O)CC(C)C)cc1.
What is the InChIKey of 1-(4-hexylsulfonylphenyl)-3-methylbutan-1-one?
The InChIKey is YJPJETFJFWDPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3S/c1-4-5-6-7-12-21(19,20)16-10-8-15(9-11-16)17(18)13-14(2)3/h8-11,14H,4-7,12-13H2,1-3H3.
What are the key properties of 1-(4-hexylsulfonylphenyl)-3-methylbutan-1-one?
1-(4-hexylsulfonylphenyl)-3-methylbutan-1-one has a molecular weight of 310.46 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexylsulfonylphenyl)-3-methylbutan-1-one is sourced from PubChem (CID 94780157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).