[(1S,3S)-3-methyl-2-oxo-3-pentylcyclopentyl] 4-methoxybenzenesulfonate

C18H26O5S — CID 10959173

IUPAC[(1S,3S)-3-methyl-2-oxo-3-pentylcyclopentyl] 4-methoxybenzenesulfonate
SMILESCCCCC[C@@]1(C)CC[C@H](OS(=O)(=O)c2ccc(OC)cc2)C1=O
InChIInChI=1S/C18H26O5S/c1-4-5-6-12-18(2)13-11-16(17(18)19)23-24(20,21)15-9-7-14(22-3)8-10-15/h7-10,16H,4-6,11-13H2,1-3H3/t16-,18-/m0/s1
InChIKeyAHIBSVJHRNZZFI-WMZOPIPTSA-N
MW354.47 g/mol
LogP3.72
Rot. Bonds8

About [(1S,3S)-3-methyl-2-oxo-3-pentylcyclopentyl] 4-methoxybenzenesulfonate

[(1S,3S)-3-methyl-2-oxo-3-pentylcyclopentyl] 4-methoxybenzenesulfonate (PubChem CID 10959173) has the molecular formula C18H26O5S and a molecular weight of 354.47 g/mol. Its IUPAC name is [(1S,3S)-3-methyl-2-oxo-3-pentylcyclopentyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[(1S,3S)-3-methyl-2-oxo-3-pentylcyclopentyl] 4-methoxybenzenesulfonate
PubChem CID10959173
Molecular FormulaC18H26O5S
Molecular Weight354.47 g/mol
Exact Mass354.15
IUPAC Name[(1S,3S)-3-methyl-2-oxo-3-pentylcyclopentyl] 4-methoxybenzenesulfonate
SMILESCCCCC[C@@]1(C)CC[C@H](OS(=O)(=O)c2ccc(OC)cc2)C1=O
InChIInChI=1S/C18H26O5S/c1-4-5-6-12-18(2)13-11-16(17(18)19)23-24(20,21)15-9-7-14(22-3)8-10-15/h7-10,16H,4-6,11-13H2,1-3H3/t16-,18-/m0/s1
InChIKeyAHIBSVJHRNZZFI-WMZOPIPTSA-N
XLogP3.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-methyl-2-oxo-3-pentylcyclopentyl] 4-methoxybenzenesulfonate?
The IUPAC name of [(1S,3S)-3-methyl-2-oxo-3-pentylcyclopentyl] 4-methoxybenzenesulfonate (CID 10959173) is [(1S,3S)-3-methyl-2-oxo-3-pentylcyclopentyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [(1S,3S)-3-methyl-2-oxo-3-pentylcyclopentyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [(1S,3S)-3-methyl-2-oxo-3-pentylcyclopentyl] 4-methoxybenzenesulfonate is CCCCC[C@@]1(C)CC[C@H](OS(=O)(=O)c2ccc(OC)cc2)C1=O.
What is the InChIKey of [(1S,3S)-3-methyl-2-oxo-3-pentylcyclopentyl] 4-methoxybenzenesulfonate?
The InChIKey is AHIBSVJHRNZZFI-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H26O5S/c1-4-5-6-12-18(2)13-11-16(17(18)19)23-24(20,21)15-9-7-14(22-3)8-10-15/h7-10,16H,4-6,11-13H2,1-3H3/t16-,18-/m0/s1.
What are the key properties of [(1S,3S)-3-methyl-2-oxo-3-pentylcyclopentyl] 4-methoxybenzenesulfonate?
[(1S,3S)-3-methyl-2-oxo-3-pentylcyclopentyl] 4-methoxybenzenesulfonate has a molecular weight of 354.47 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-methyl-2-oxo-3-pentylcyclopentyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 10959173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).