CID 59070093

C10H11NO3S — CID 59070093

IUPAC—
SMILES[CH][C@H](C=O)CS(=O)(=O)Cc1cccnc1
InChIInChI=1S/C10H11NO3S/c1-9(6-12)7-15(13,14)8-10-3-2-4-11-5-10/h1-6,9H,7-8H2/t9-/m1/s1
InChIKeyQOTOHUTXCIMASN-SECBINFHSA-N
MW225.27 g/mol
LogP0.52
Rot. Bonds5

About CID 59070093

CID 59070093 (PubChem CID 59070093) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol.

Molecular Properties

Compound NameCID 59070093
PubChem CID59070093
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name—
SMILES[CH][C@H](C=O)CS(=O)(=O)Cc1cccnc1
InChIInChI=1S/C10H11NO3S/c1-9(6-12)7-15(13,14)8-10-3-2-4-11-5-10/h1-6,9H,7-8H2/t9-/m1/s1
InChIKeyQOTOHUTXCIMASN-SECBINFHSA-N
XLogP0.52
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 59070107
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ethyl pyridin-3-ylmethanesulfonate
CID 174906539
3-[(4-methylphenyl)sulfonylmethyl]pyridine
CID 14062684
2-propan-2-ylsulfonyl-N-(pyridin-3-ylmethyl)ethanamine
CID 106513112
1-methylsulfonyl-3-pyridin-3-ylpropan-2-ol
CID 115832186
3-[[(3R)-piperidin-3-yl]methylsulfonylmethyl]pyridine
CID 97165999

Frequently Asked Questions

What is the IUPAC name of CID 59070093?
The IUPAC name of CID 59070093 (CID 59070093) is not available.
What is the SMILES notation for CID 59070093?
The canonical SMILES for CID 59070093 is [CH][C@H](C=O)CS(=O)(=O)Cc1cccnc1.
What is the InChIKey of CID 59070093?
The InChIKey is QOTOHUTXCIMASN-SECBINFHSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-9(6-12)7-15(13,14)8-10-3-2-4-11-5-10/h1-6,9H,7-8H2/t9-/m1/s1.
What are the key properties of CID 59070093?
CID 59070093 has a molecular weight of 225.27 g/mol, XLogP of 0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59070093 is sourced from PubChem (CID 59070093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).