(2-azidocyclopentyl)-phenylmethoxymethanesulfonic acid

C13H17N3O4S — CID 175367891

IUPAC(2-azidocyclopentyl)-phenylmethoxymethanesulfonic acid
SMILES[N-]=[N+]=NC1CCCC1C(OCc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C13H17N3O4S/c14-16-15-12-8-4-7-11(12)13(21(17,18)19)20-9-10-5-2-1-3-6-10/h1-3,5-6,11-13H,4,7-9H2,(H,17,18,19)
InChIKeyBARKSUWHFTZWTP-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.90
Rot. Bonds6

About (2-azidocyclopentyl)-phenylmethoxymethanesulfonic acid

(2-azidocyclopentyl)-phenylmethoxymethanesulfonic acid (PubChem CID 175367891) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is (2-azidocyclopentyl)-phenylmethoxymethanesulfonic acid.

Molecular Properties

Compound Name(2-azidocyclopentyl)-phenylmethoxymethanesulfonic acid
PubChem CID175367891
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name(2-azidocyclopentyl)-phenylmethoxymethanesulfonic acid
SMILES[N-]=[N+]=NC1CCCC1C(OCc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C13H17N3O4S/c14-16-15-12-8-4-7-11(12)13(21(17,18)19)20-9-10-5-2-1-3-6-10/h1-3,5-6,11-13H,4,7-9H2,(H,17,18,19)
InChIKeyBARKSUWHFTZWTP-UHFFFAOYSA-N
XLogP2.90
TPSA112.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R)-3,4-diazidocyclopentyl]oxymethylbenzene
CID 58822158
[(2,3-diazidocyclohexyl)-[(2,3-diazidocyclohexyl)-phenylmethoxy]methyl]benzene
CID 175450385
[(1R,2S,6R)-2-azido-6-(dibenzylamino)cyclohexyl] methanesulfonate
CID 175902456
benzyl (3S,4S)-3-azido-4-hydroxyazepane-1-carboxylate
CID 121288216
benzyl (4S)-3-azido-4-hydroxyazepane-1-carboxylate
CID 134546108
benzyl (4S,5R)-4-azido-5-hydroxyazepane-1-carboxylate
CID 124635222
[(3S,4R,5R)-6-hydroxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2S,3S)-3-azido-2-phenylmethoxycyclohexane-1-carboxylate
CID 10647792
benzyl 3-azido-4-hydroxypiperidine-1-carboxylate
CID 59455704
benzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate
CID 15965761
[(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate
CID 102410576
trans-(1S,2S)-2-azidocyclopentane-1-sulfonic acid
CID 101028855
3-azidopiperidin-4-ol;benzyl formate
CID 161036210

Frequently Asked Questions

What is the IUPAC name of (2-azidocyclopentyl)-phenylmethoxymethanesulfonic acid?
The IUPAC name of (2-azidocyclopentyl)-phenylmethoxymethanesulfonic acid (CID 175367891) is (2-azidocyclopentyl)-phenylmethoxymethanesulfonic acid.
What is the SMILES notation for (2-azidocyclopentyl)-phenylmethoxymethanesulfonic acid?
The canonical SMILES for (2-azidocyclopentyl)-phenylmethoxymethanesulfonic acid is [N-]=[N+]=NC1CCCC1C(OCc1ccccc1)S(=O)(=O)O.
What is the InChIKey of (2-azidocyclopentyl)-phenylmethoxymethanesulfonic acid?
The InChIKey is BARKSUWHFTZWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c14-16-15-12-8-4-7-11(12)13(21(17,18)19)20-9-10-5-2-1-3-6-10/h1-3,5-6,11-13H,4,7-9H2,(H,17,18,19).
What are the key properties of (2-azidocyclopentyl)-phenylmethoxymethanesulfonic acid?
(2-azidocyclopentyl)-phenylmethoxymethanesulfonic acid has a molecular weight of 311.36 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-azidocyclopentyl)-phenylmethoxymethanesulfonic acid is sourced from PubChem (CID 175367891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).