1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]octan-1-one

C18H26O3S — CID 102122716

IUPAC1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]octan-1-one
SMILESCCCCCCCC(=O)[C@]1(S(=O)(=O)c2ccccc2)C[C@@H]1C
InChIInChI=1S/C18H26O3S/c1-3-4-5-6-10-13-17(19)18(14-15(18)2)22(20,21)16-11-8-7-9-12-16/h7-9,11-12,15H,3-6,10,13-14H2,1-2H3/t15-,18-/m0/s1
InChIKeyNPYXGWQAHLVNTK-YJBOKZPZSA-N
MW322.47 g/mol
LogP4.17
Rot. Bonds9

About 1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]octan-1-one

1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]octan-1-one (PubChem CID 102122716) has the molecular formula C18H26O3S and a molecular weight of 322.47 g/mol. Its IUPAC name is 1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]octan-1-one.

Molecular Properties

Compound Name1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]octan-1-one
PubChem CID102122716
Molecular FormulaC18H26O3S
Molecular Weight322.47 g/mol
Exact Mass322.16
IUPAC Name1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]octan-1-one
SMILESCCCCCCCC(=O)[C@]1(S(=O)(=O)c2ccccc2)C[C@@H]1C
InChIInChI=1S/C18H26O3S/c1-3-4-5-6-10-13-17(19)18(14-15(18)2)22(20,21)16-11-8-7-9-12-16/h7-9,11-12,15H,3-6,10,13-14H2,1-2H3/t15-,18-/m0/s1
InChIKeyNPYXGWQAHLVNTK-YJBOKZPZSA-N
XLogP4.17
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 54.17
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)pentadecan-2-one
CID 10915541
benzenesulfonic acid;nonane
CID 158294552
benzenesulfonyl docosanoate
CID 140514307
sodium;benzenesulfonic acid;nonanoate
CID 175280756
1,1'-biphenyl;heptadecan-9-one
CID 19613965
sodium;benzenesulfonate;dodecane
CID 23720024
methyl 1-[4-(1-methoxycarbonyl-2-methylcyclopropyl)sulfonylphenyl]sulfonyl-2-methylcyclopropane-1-carboxylate
CID 118199289
[1-(benzenesulfonyl)-2-octylcyclopropyl]methyl-trimethylsilane
CID 10339768
CID 172802375
CID 172802375
1-phenylheptadecan-2-one
CID 12920609
1-phenylheptadecan-1-one
CID 577626
cis-ethyl (1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylate
CID 54577692

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]octan-1-one?
The IUPAC name of 1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]octan-1-one (CID 102122716) is 1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]octan-1-one.
What is the SMILES notation for 1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]octan-1-one?
The canonical SMILES for 1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]octan-1-one is CCCCCCCC(=O)[C@]1(S(=O)(=O)c2ccccc2)C[C@@H]1C.
What is the InChIKey of 1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]octan-1-one?
The InChIKey is NPYXGWQAHLVNTK-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H26O3S/c1-3-4-5-6-10-13-17(19)18(14-15(18)2)22(20,21)16-11-8-7-9-12-16/h7-9,11-12,15H,3-6,10,13-14H2,1-2H3/t15-,18-/m0/s1.
What are the key properties of 1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]octan-1-one?
1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]octan-1-one has a molecular weight of 322.47 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]octan-1-one is sourced from PubChem (CID 102122716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).