(3-ethylcyclopentyl)methanesulfonic acid;[3-(trioxidanylsulfanylmethyl)cyclopentyl]methanesulfonic acid

C15H30O9S3 — CID 162292806

IUPAC(3-ethylcyclopentyl)methanesulfonic acid;[3-(trioxidanylsulfanylmethyl)cyclopentyl]methanesulfonic acid
SMILESCCC1CCC(CS(=O)(=O)O)C1.O=S(=O)(O)CC1CCC(CSOOO)C1
InChIInChI=1S/C8H16O3S.C7H14O6S2/c1-2-7-3-4-8(5-7)6-12(9,10)11;8-12-13-14-4-6-1-2-7(3-6)5-15(9,10)11/h7-8H,2-6H2,1H3,(H,9,10,11);6-8H,1-5H2,(H,9,10,11)
InChIKeyCGFOHRDJBDMVKQ-UHFFFAOYSA-N
MW450.60 g/mol
LogP3.06
Rot. Bonds9

About (3-ethylcyclopentyl)methanesulfonic acid;[3-(trioxidanylsulfanylmethyl)cyclopentyl]methanesulfonic acid

(3-ethylcyclopentyl)methanesulfonic acid;[3-(trioxidanylsulfanylmethyl)cyclopentyl]methanesulfonic acid (PubChem CID 162292806) has the molecular formula C15H30O9S3 and a molecular weight of 450.60 g/mol. Its IUPAC name is (3-ethylcyclopentyl)methanesulfonic acid;[3-(trioxidanylsulfanylmethyl)cyclopentyl]methanesulfonic acid.

Molecular Properties

Compound Name(3-ethylcyclopentyl)methanesulfonic acid;[3-(trioxidanylsulfanylmethyl)cyclopentyl]methanesulfonic acid
PubChem CID162292806
Molecular FormulaC15H30O9S3
Molecular Weight450.60 g/mol
Exact Mass450.11
IUPAC Name(3-ethylcyclopentyl)methanesulfonic acid;[3-(trioxidanylsulfanylmethyl)cyclopentyl]methanesulfonic acid
SMILESCCC1CCC(CS(=O)(=O)O)C1.O=S(=O)(O)CC1CCC(CSOOO)C1
InChIInChI=1S/C8H16O3S.C7H14O6S2/c1-2-7-3-4-8(5-7)6-12(9,10)11;8-12-13-14-4-6-1-2-7(3-6)5-15(9,10)11/h7-8H,2-6H2,1H3,(H,9,10,11);6-8H,1-5H2,(H,9,10,11)
InChIKeyCGFOHRDJBDMVKQ-UHFFFAOYSA-N
XLogP3.06
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-diethylcyclopentane
CID 530396
3-ethylcyclopentane-1-sulfonic acid
CID 146965844
[4-(2,2-dimethylpropyl)cyclohexyl]methanesulfonic acid
CID 175188256
4-ethyl-2-methylsulfonylcyclohexan-1-ol
CID 62784582
[(1R,3R)-3-ethylcyclopentyl]methanol
CID 14940085
[[(1R,2R)-4-ethyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate
CID 87903429
cyclopentylmethanesulfonic acid;hydrochloride
CID 174643777
(4,4-dimethylcyclohexyl)methanesulfonic acid
CID 131183489
sodium 3-(3-ethylcyclopentyl)propyl sulfate
CID 142767346
[(1S)-3-ethylcyclopentyl]methanamine
CID 149108624
[(1S,3R)-3-ethylcyclopentyl]methanamine;[(1S,3S)-3-ethylcyclopentyl]methanamine
CID 161132665
cis-methyl (1R,3S)-3-ethylcyclopentane-1-carboxylate
CID 129368474

Frequently Asked Questions

What is the IUPAC name of (3-ethylcyclopentyl)methanesulfonic acid;[3-(trioxidanylsulfanylmethyl)cyclopentyl]methanesulfonic acid?
The IUPAC name of (3-ethylcyclopentyl)methanesulfonic acid;[3-(trioxidanylsulfanylmethyl)cyclopentyl]methanesulfonic acid (CID 162292806) is (3-ethylcyclopentyl)methanesulfonic acid;[3-(trioxidanylsulfanylmethyl)cyclopentyl]methanesulfonic acid.
What is the SMILES notation for (3-ethylcyclopentyl)methanesulfonic acid;[3-(trioxidanylsulfanylmethyl)cyclopentyl]methanesulfonic acid?
The canonical SMILES for (3-ethylcyclopentyl)methanesulfonic acid;[3-(trioxidanylsulfanylmethyl)cyclopentyl]methanesulfonic acid is CCC1CCC(CS(=O)(=O)O)C1.O=S(=O)(O)CC1CCC(CSOOO)C1.
What is the InChIKey of (3-ethylcyclopentyl)methanesulfonic acid;[3-(trioxidanylsulfanylmethyl)cyclopentyl]methanesulfonic acid?
The InChIKey is CGFOHRDJBDMVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S.C7H14O6S2/c1-2-7-3-4-8(5-7)6-12(9,10)11;8-12-13-14-4-6-1-2-7(3-6)5-15(9,10)11/h7-8H,2-6H2,1H3,(H,9,10,11);6-8H,1-5H2,(H,9,10,11).
What are the key properties of (3-ethylcyclopentyl)methanesulfonic acid;[3-(trioxidanylsulfanylmethyl)cyclopentyl]methanesulfonic acid?
(3-ethylcyclopentyl)methanesulfonic acid;[3-(trioxidanylsulfanylmethyl)cyclopentyl]methanesulfonic acid has a molecular weight of 450.60 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylcyclopentyl)methanesulfonic acid;[3-(trioxidanylsulfanylmethyl)cyclopentyl]methanesulfonic acid is sourced from PubChem (CID 162292806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).