trans-methyl (1S,2S)-1-(benzenesulfonyl)-2-(iodomethyl)cyclopentane-1-carboxylate

C14H17IO4S — CID 134934491

IUPACtrans-methyl (1S,2S)-1-(benzenesulfonyl)-2-(iodomethyl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@]1(S(=O)(=O)c2ccccc2)CCC[C@@H]1CI
InChIInChI=1S/C14H17IO4S/c1-19-13(16)14(9-5-6-11(14)10-15)20(17,18)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3/t11-,14+/m1/s1
InChIKeyWXGMDYBHIMERFK-RISCZKNCSA-N
MW408.26 g/mol
LogP2.61
Rot. Bonds4

About trans-methyl (1S,2S)-1-(benzenesulfonyl)-2-(iodomethyl)cyclopentane-1-carboxylate

trans-methyl (1S,2S)-1-(benzenesulfonyl)-2-(iodomethyl)cyclopentane-1-carboxylate (PubChem CID 134934491) has the molecular formula C14H17IO4S and a molecular weight of 408.26 g/mol. Its IUPAC name is trans-methyl (1S,2S)-1-(benzenesulfonyl)-2-(iodomethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-1-(benzenesulfonyl)-2-(iodomethyl)cyclopentane-1-carboxylate
PubChem CID134934491
Molecular FormulaC14H17IO4S
Molecular Weight408.26 g/mol
Exact Mass407.99
IUPAC Nametrans-methyl (1S,2S)-1-(benzenesulfonyl)-2-(iodomethyl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@]1(S(=O)(=O)c2ccccc2)CCC[C@@H]1CI
InChIInChI=1S/C14H17IO4S/c1-19-13(16)14(9-5-6-11(14)10-15)20(17,18)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3/t11-,14+/m1/s1
InChIKeyWXGMDYBHIMERFK-RISCZKNCSA-N
XLogP2.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
Methyl 3-(difluoro(phenylsulfonyl)methyl)cyclopentane-1-carboxylate
CID 163297805
Ethyl 2-((4-methylphenyl)sulfonyl)cyclopentanecarboxylate
CID 382191
Cyclohexanecarboxylic acid, 1-((4-methylphenyl)sulfonyl)-, methyl ester
CID 181420
(RS,SR)-benzenesulfonyl-fluoro-(3-oxo-cyclopentyl)-acetic acid methyl ester
CID 67266687
Methyl 2-fluoro-2-(3-fluorophenyl)sulfonyl-2-(3-oxocyclopentyl)acetate
CID 67266805
Methyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclopentyl)acetate
CID 67267501
methyl (2R)-2-[(1S)-2-(benzenesulfinylmethyl)-3-methylcyclopent-2-en-1-yl]propanoate
CID 11381234
Ethyl 2-methyl-5-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate
CID 12170525
methyl (1R,2R)-4-(benzenesulfonyl)-2-methylcyclohex-3-ene-1-carboxylate
CID 13897753
Methyl 4-(benzenesulfonyl)cyclohex-3-ene-1-carboxylate
CID 13897758

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-1-(benzenesulfonyl)-2-(iodomethyl)cyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-1-(benzenesulfonyl)-2-(iodomethyl)cyclopentane-1-carboxylate (CID 134934491) is trans-methyl (1S,2S)-1-(benzenesulfonyl)-2-(iodomethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-1-(benzenesulfonyl)-2-(iodomethyl)cyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-1-(benzenesulfonyl)-2-(iodomethyl)cyclopentane-1-carboxylate is COC(=O)[C@]1(S(=O)(=O)c2ccccc2)CCC[C@@H]1CI.
What is the InChIKey of trans-methyl (1S,2S)-1-(benzenesulfonyl)-2-(iodomethyl)cyclopentane-1-carboxylate?
The InChIKey is WXGMDYBHIMERFK-RISCZKNCSA-N. The full InChI is InChI=1S/C14H17IO4S/c1-19-13(16)14(9-5-6-11(14)10-15)20(17,18)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3/t11-,14+/m1/s1.
What are the key properties of trans-methyl (1S,2S)-1-(benzenesulfonyl)-2-(iodomethyl)cyclopentane-1-carboxylate?
trans-methyl (1S,2S)-1-(benzenesulfonyl)-2-(iodomethyl)cyclopentane-1-carboxylate has a molecular weight of 408.26 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-1-(benzenesulfonyl)-2-(iodomethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 134934491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).