pyridin-3-yl propane-2-sulfonate

C8H11NO3S — CID 175541468

IUPACpyridin-3-yl propane-2-sulfonate
SMILESCC(C)S(=O)(=O)Oc1cccnc1
InChIInChI=1S/C8H11NO3S/c1-7(2)13(10,11)12-8-4-3-5-9-6-8/h3-7H,1-2H3
InChIKeyCCYZVHMQOAOFSU-UHFFFAOYSA-N
MW201.25 g/mol
LogP1.20
Rot. Bonds3

About pyridin-3-yl propane-2-sulfonate

pyridin-3-yl propane-2-sulfonate (PubChem CID 175541468) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is pyridin-3-yl propane-2-sulfonate.

Molecular Properties

Compound Namepyridin-3-yl propane-2-sulfonate
PubChem CID175541468
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Namepyridin-3-yl propane-2-sulfonate
SMILESCC(C)S(=O)(=O)Oc1cccnc1
InChIInChI=1S/C8H11NO3S/c1-7(2)13(10,11)12-8-4-3-5-9-6-8/h3-7H,1-2H3
InChIKeyCCYZVHMQOAOFSU-UHFFFAOYSA-N
XLogP1.20
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pyridin-3-yl pentane-3-sulfonate
CID 174448487
pyridin-3-yl sulfamate
CID 130625844
2-pyridin-3-yloxypropanoic acid
CID 22668209
pyridin-3-yl hypochlorite
CID 91164948
3-(2-methylpropylsulfonyl)pyridine
CID 166834776
bis(2-methylpropane);3-pyridin-3-ylpyridine
CID 158581875
1-pyridin-3-ylethyl trifluoromethanesulfonate
CID 102621653
methanesulfonic acid;3-(3-methylphenoxy)pyridine
CID 117068642
3-(2-bromopropan-2-yloxy)pyridine
CID 174735285
pyridine-3-sulfonamide;hydrochloride
CID 67156649
CID 118692694
CID 118692694
pyridin-3-yl hydrogen sulfite
CID 68912651

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl propane-2-sulfonate?
The IUPAC name of pyridin-3-yl propane-2-sulfonate (CID 175541468) is pyridin-3-yl propane-2-sulfonate.
What is the SMILES notation for pyridin-3-yl propane-2-sulfonate?
The canonical SMILES for pyridin-3-yl propane-2-sulfonate is CC(C)S(=O)(=O)Oc1cccnc1.
What is the InChIKey of pyridin-3-yl propane-2-sulfonate?
The InChIKey is CCYZVHMQOAOFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-7(2)13(10,11)12-8-4-3-5-9-6-8/h3-7H,1-2H3.
What are the key properties of pyridin-3-yl propane-2-sulfonate?
pyridin-3-yl propane-2-sulfonate has a molecular weight of 201.25 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl propane-2-sulfonate is sourced from PubChem (CID 175541468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).