[(9S)-9-methyltridecyl]sulfonylbenzene

C20H34O2S — CID 11110546

IUPAC[(9S)-9-methyltridecyl]sulfonylbenzene
SMILESCCCC[C@H](C)CCCCCCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H34O2S/c1-3-4-14-19(2)15-10-7-5-6-8-13-18-23(21,22)20-16-11-9-12-17-20/h9,11-12,16-17,19H,3-8,10,13-15,18H2,1-2H3/t19-/m0/s1
InChIKeyBXRRZOQCDQEVDN-IBGZPJMESA-N
MW338.56 g/mol
LogP6.02
Rot. Bonds13

About [(9S)-9-methyltridecyl]sulfonylbenzene

[(9S)-9-methyltridecyl]sulfonylbenzene (PubChem CID 11110546) has the molecular formula C20H34O2S and a molecular weight of 338.56 g/mol. Its IUPAC name is [(9S)-9-methyltridecyl]sulfonylbenzene.

Molecular Properties

Compound Name[(9S)-9-methyltridecyl]sulfonylbenzene
PubChem CID11110546
Molecular FormulaC20H34O2S
Molecular Weight338.56 g/mol
Exact Mass338.23
IUPAC Name[(9S)-9-methyltridecyl]sulfonylbenzene
SMILESCCCC[C@H](C)CCCCCCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H34O2S/c1-3-4-14-19(2)15-10-7-5-6-8-13-18-23(21,22)20-16-11-9-12-17-20/h9,11-12,16-17,19H,3-8,10,13-15,18H2,1-2H3/t19-/m0/s1
InChIKeyBXRRZOQCDQEVDN-IBGZPJMESA-N
XLogP6.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.56
LogP ≤ 56.02
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

[(4S)-4-methyloctadecyl]sulfonylbenzene
CID 10645166
1-methyl-4-(3-methylheptylsulfonyl)benzene
CID 131995099
1-dodecyl-4-(3-methyltridecylsulfonyl)benzene
CID 173458104
1-hexylsulfonyl-4-phenylbenzene
CID 69120078
3-methylnonadecyl benzenesulfonate
CID 54191758
5-(benzenesulfonyl)-N-propylpentan-2-amine
CID 62916866
2-(benzenesulfonyl)ethyl 2-pentyloctanoate
CID 166789192
N-[3-(benzenesulfonyl)propyl]-N-butylbutan-1-amine
CID 71408649
phenyl 3-methyldodecane-1-sulfonate
CID 57290544
6-(benzenesulfonyl)hexan-3-ol
CID 106808103
N-(2-methylheptyl)benzenesulfonamide
CID 143260336
6-(benzenesulfonyl)hexane-1-sulfonic acid
CID 123592456

Frequently Asked Questions

What is the IUPAC name of [(9S)-9-methyltridecyl]sulfonylbenzene?
The IUPAC name of [(9S)-9-methyltridecyl]sulfonylbenzene (CID 11110546) is [(9S)-9-methyltridecyl]sulfonylbenzene.
What is the SMILES notation for [(9S)-9-methyltridecyl]sulfonylbenzene?
The canonical SMILES for [(9S)-9-methyltridecyl]sulfonylbenzene is CCCC[C@H](C)CCCCCCCCS(=O)(=O)c1ccccc1.
What is the InChIKey of [(9S)-9-methyltridecyl]sulfonylbenzene?
The InChIKey is BXRRZOQCDQEVDN-IBGZPJMESA-N. The full InChI is InChI=1S/C20H34O2S/c1-3-4-14-19(2)15-10-7-5-6-8-13-18-23(21,22)20-16-11-9-12-17-20/h9,11-12,16-17,19H,3-8,10,13-15,18H2,1-2H3/t19-/m0/s1.
What are the key properties of [(9S)-9-methyltridecyl]sulfonylbenzene?
[(9S)-9-methyltridecyl]sulfonylbenzene has a molecular weight of 338.56 g/mol, XLogP of 6.02, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S)-9-methyltridecyl]sulfonylbenzene is sourced from PubChem (CID 11110546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).