1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene

C14H22O2S — CID 132821411

IUPAC1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene
SMILESCCCCC[C@@H](C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H22O2S/c1-4-5-6-7-13(3)17(15,16)14-10-8-12(2)9-11-14/h8-11,13H,4-7H2,1-3H3/t13-/m1/s1
InChIKeyUOSVURWVWXIAPH-CYBMUJFWSA-N
MW254.39 g/mol
LogP3.74
Rot. Bonds6

About 1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene

1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene (PubChem CID 132821411) has the molecular formula C14H22O2S and a molecular weight of 254.39 g/mol. Its IUPAC name is 1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene
PubChem CID132821411
Molecular FormulaC14H22O2S
Molecular Weight254.39 g/mol
Exact Mass254.13
IUPAC Name1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene
SMILESCCCCC[C@@H](C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H22O2S/c1-4-5-6-7-13(3)17(15,16)14-10-8-12(2)9-11-14/h8-11,13H,4-7H2,1-3H3/t13-/m1/s1
InChIKeyUOSVURWVWXIAPH-CYBMUJFWSA-N
XLogP3.74
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 53.74
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

1-heptan-2-ylsulfonyl-4-(trifluoromethyl)benzene
CID 154349381
heptan-2-ol;4-methylbenzenesulfonic acid
CID 71366776
1-azidohexyl 4-methylbenzenesulfonate
CID 170166994
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
1-methyl-4-[(2S)-tetradecan-2-yl]sulfanylsulfonylbenzene
CID 97299569
decan-4-yl 4-methylbenzenesulfonate
CID 73009260
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185
1-methyl-4-[(1R,2S)-2-methyl-1-methylsulfanylhexyl]sulfonylbenzene
CID 101018496
1-methyl-4-[(1R,2R)-2-methyl-1-methylsulfanylhexyl]sulfonylbenzene
CID 10590369
[(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate
CID 134880951
4-methyl-5-(4-octan-2-ylsulfonylphenyl)-1,3-dioxolane
CID 70577575
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene (CID 132821411) is 1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene is CCCCC[C@@H](C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene?
The InChIKey is UOSVURWVWXIAPH-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H22O2S/c1-4-5-6-7-13(3)17(15,16)14-10-8-12(2)9-11-14/h8-11,13H,4-7H2,1-3H3/t13-/m1/s1.
What are the key properties of 1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene?
1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene has a molecular weight of 254.39 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 132821411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).