1-(benzenesulfonyl)pentadecan-2-one

C21H34O3S — CID 10915541

IUPAC1-(benzenesulfonyl)pentadecan-2-one
SMILESCCCCCCCCCCCCCC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H34O3S/c1-2-3-4-5-6-7-8-9-10-11-13-16-20(22)19-25(23,24)21-17-14-12-15-18-21/h12,14-15,17-18H,2-11,13,16,19H2,1H3
InChIKeyZRANKHORWKTAIL-UHFFFAOYSA-N
MW366.57 g/mol
LogP5.73
Rot. Bonds15

About 1-(benzenesulfonyl)pentadecan-2-one

1-(benzenesulfonyl)pentadecan-2-one (PubChem CID 10915541) has the molecular formula C21H34O3S and a molecular weight of 366.57 g/mol. Its IUPAC name is 1-(benzenesulfonyl)pentadecan-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)pentadecan-2-one
PubChem CID10915541
Molecular FormulaC21H34O3S
Molecular Weight366.57 g/mol
Exact Mass366.22
IUPAC Name1-(benzenesulfonyl)pentadecan-2-one
SMILESCCCCCCCCCCCCCC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H34O3S/c1-2-3-4-5-6-7-8-9-10-11-13-16-20(22)19-25(23,24)21-17-14-12-15-18-21/h12,14-15,17-18H,2-11,13,16,19H2,1H3
InChIKeyZRANKHORWKTAIL-UHFFFAOYSA-N
XLogP5.73
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.57
LogP ≤ 55.73
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-(benzenesulfonyl)-3-(methylamino)propan-2-one;1-(benzenesulfonyl)pentan-2-one;hydrochloride
CID 157461410
1,1'-biphenyl;heptadecan-9-one
CID 19613965
1-(benzenesulfonyl)-6-phenylmethoxyhexan-2-one
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[(E)-3-methyldodec-2-enyl]sulfonylbenzene
CID 10990909
benzenesulfonic acid;nonane
CID 158294552
benzenesulfonyl docosanoate
CID 140514307
1-phenylheptadecan-2-one
CID 12920609
sodium;benzenesulfonic acid;nonanoate
CID 175280756
1-(benzenesulfonyl)-3-chloropropan-2-one
CID 555621
CID 172802375
CID 172802375
(E)-1-(benzenesulfonyl)undec-4-en-3-one
CID 102247032
1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]octan-1-one
CID 102122716

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)pentadecan-2-one?
The IUPAC name of 1-(benzenesulfonyl)pentadecan-2-one (CID 10915541) is 1-(benzenesulfonyl)pentadecan-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)pentadecan-2-one?
The canonical SMILES for 1-(benzenesulfonyl)pentadecan-2-one is CCCCCCCCCCCCCC(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)pentadecan-2-one?
The InChIKey is ZRANKHORWKTAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3S/c1-2-3-4-5-6-7-8-9-10-11-13-16-20(22)19-25(23,24)21-17-14-12-15-18-21/h12,14-15,17-18H,2-11,13,16,19H2,1H3.
What are the key properties of 1-(benzenesulfonyl)pentadecan-2-one?
1-(benzenesulfonyl)pentadecan-2-one has a molecular weight of 366.57 g/mol, XLogP of 5.73, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)pentadecan-2-one is sourced from PubChem (CID 10915541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).