[(4S)-4-methyloctadecyl]sulfonylbenzene

C25H44O2S — CID 10645166

IUPAC[(4S)-4-methyloctadecyl]sulfonylbenzene
SMILESCCCCCCCCCCCCCC[C@H](C)CCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H44O2S/c1-3-4-5-6-7-8-9-10-11-12-13-15-19-24(2)20-18-23-28(26,27)25-21-16-14-17-22-25/h14,16-17,21-22,24H,3-13,15,18-20,23H2,1-2H3/t24-/m0/s1
InChIKeyMZNYZHWOFMVHPD-DEOSSOPVSA-N
MW408.69 g/mol
LogP7.97
Rot. Bonds18

About [(4S)-4-methyloctadecyl]sulfonylbenzene

[(4S)-4-methyloctadecyl]sulfonylbenzene (PubChem CID 10645166) has the molecular formula C25H44O2S and a molecular weight of 408.69 g/mol. Its IUPAC name is [(4S)-4-methyloctadecyl]sulfonylbenzene.

Molecular Properties

Compound Name[(4S)-4-methyloctadecyl]sulfonylbenzene
PubChem CID10645166
Molecular FormulaC25H44O2S
Molecular Weight408.69 g/mol
Exact Mass408.31
IUPAC Name[(4S)-4-methyloctadecyl]sulfonylbenzene
SMILESCCCCCCCCCCCCCC[C@H](C)CCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H44O2S/c1-3-4-5-6-7-8-9-10-11-12-13-15-19-24(2)20-18-23-28(26,27)25-21-16-14-17-22-25/h14,16-17,21-22,24H,3-13,15,18-20,23H2,1-2H3/t24-/m0/s1
InChIKeyMZNYZHWOFMVHPD-DEOSSOPVSA-N
XLogP7.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.69
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(9S)-9-methyltridecyl]sulfonylbenzene
CID 11110546
1-dodecyl-4-(3-methyltridecylsulfonyl)benzene
CID 173458104
3-methylnonadecyl benzenesulfonate
CID 54191758
5-(benzenesulfonyl)-N-propylpentan-2-amine
CID 62916866
2-(benzenesulfonyl)ethyl 2-pentyloctanoate
CID 166789192
1-hexylsulfonyl-4-phenylbenzene
CID 69120078
phenyl 3-methyldodecane-1-sulfonate
CID 57290544
6-(benzenesulfonyl)hexan-3-ol
CID 106808103
N-(2-methylheptyl)benzenesulfonamide
CID 143260336
1-methyl-4-(3-methylheptylsulfonyl)benzene
CID 131995099
N-[3-(benzenesulfonyl)propyl]-N-butylbutan-1-amine
CID 71408649
nonadecan-2-yl benzenesulfonate
CID 140728103

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-methyloctadecyl]sulfonylbenzene?
The IUPAC name of [(4S)-4-methyloctadecyl]sulfonylbenzene (CID 10645166) is [(4S)-4-methyloctadecyl]sulfonylbenzene.
What is the SMILES notation for [(4S)-4-methyloctadecyl]sulfonylbenzene?
The canonical SMILES for [(4S)-4-methyloctadecyl]sulfonylbenzene is CCCCCCCCCCCCCC[C@H](C)CCCS(=O)(=O)c1ccccc1.
What is the InChIKey of [(4S)-4-methyloctadecyl]sulfonylbenzene?
The InChIKey is MZNYZHWOFMVHPD-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H44O2S/c1-3-4-5-6-7-8-9-10-11-12-13-15-19-24(2)20-18-23-28(26,27)25-21-16-14-17-22-25/h14,16-17,21-22,24H,3-13,15,18-20,23H2,1-2H3/t24-/m0/s1.
What are the key properties of [(4S)-4-methyloctadecyl]sulfonylbenzene?
[(4S)-4-methyloctadecyl]sulfonylbenzene has a molecular weight of 408.69 g/mol, XLogP of 7.97, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-methyloctadecyl]sulfonylbenzene is sourced from PubChem (CID 10645166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).