isoquinoline;propane-1-sulfonic acid

C12H15NO3S — CID 23498188

IUPACisoquinoline;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.c1ccc2cnccc2c1
InChIInChI=1S/C9H7N.C3H8O3S/c1-2-4-9-7-10-6-5-8(9)3-1;1-2-3-7(4,5)6/h1-7H;2-3H2,1H3,(H,4,5,6)
InChIKeySNODKDNIVYEOJO-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.52
Rot. Bonds2

About isoquinoline;propane-1-sulfonic acid

isoquinoline;propane-1-sulfonic acid (PubChem CID 23498188) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is isoquinoline;propane-1-sulfonic acid.

Molecular Properties

Compound Nameisoquinoline;propane-1-sulfonic acid
PubChem CID23498188
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Nameisoquinoline;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.c1ccc2cnccc2c1
InChIInChI=1S/C9H7N.C3H8O3S/c1-2-4-9-7-10-6-5-8(9)3-1;1-2-3-7(4,5)6/h1-7H;2-3H2,1H3,(H,4,5,6)
InChIKeySNODKDNIVYEOJO-UHFFFAOYSA-N
XLogP2.52
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

fluoromethanesulfonic acid;isoquinoline
CID 161311899
acetic acid;isoquinoline
CID 66713221
ethyl 2-methylpropanoate;isoquinoline
CID 158006464
ethane;isoquinoline;hydroiodide
CID 153349858
hydroxylamine;isoquinoline
CID 158472415
1-chlorohexadecane;isoquinoline
CID 67317092
isoquinoline;1,3,5-triazine
CID 175198893
fluorobenzene;propane-1-sulfonic acid
CID 174515950
isoquinoline;prop-1-ene
CID 142462490
fluoroboronic acid;isoquinoline
CID 172796468
but-2-enedioic acid;isoquinoline
CID 66628488
dichloroiron;isoquinoline
CID 157065360

Frequently Asked Questions

What is the IUPAC name of isoquinoline;propane-1-sulfonic acid?
The IUPAC name of isoquinoline;propane-1-sulfonic acid (CID 23498188) is isoquinoline;propane-1-sulfonic acid.
What is the SMILES notation for isoquinoline;propane-1-sulfonic acid?
The canonical SMILES for isoquinoline;propane-1-sulfonic acid is CCCS(=O)(=O)O.c1ccc2cnccc2c1.
What is the InChIKey of isoquinoline;propane-1-sulfonic acid?
The InChIKey is SNODKDNIVYEOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C3H8O3S/c1-2-4-9-7-10-6-5-8(9)3-1;1-2-3-7(4,5)6/h1-7H;2-3H2,1H3,(H,4,5,6).
What are the key properties of isoquinoline;propane-1-sulfonic acid?
isoquinoline;propane-1-sulfonic acid has a molecular weight of 253.32 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline;propane-1-sulfonic acid is sourced from PubChem (CID 23498188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).