2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonic acid

C7H17NO8S3 — CID 20769640

IUPAC2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonic acid
SMILESCS(=O)(=O)CCCS(=O)(=O)NCC(O)CS(=O)(=O)O
InChIInChI=1S/C7H17NO8S3/c1-17(10,11)3-2-4-18(12,13)8-5-7(9)6-19(14,15)16/h7-9H,2-6H2,1H3,(H,14,15,16)
InChIKeyXISWIPHNXDJUON-UHFFFAOYSA-N
MW339.41 g/mol
LogP-2.41
Rot. Bonds9

About 2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonic acid

2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonic acid (PubChem CID 20769640) has the molecular formula C7H17NO8S3 and a molecular weight of 339.41 g/mol. Its IUPAC name is 2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonic acid
PubChem CID20769640
Molecular FormulaC7H17NO8S3
Molecular Weight339.41 g/mol
Exact Mass339.01
IUPAC Name2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonic acid
SMILESCS(=O)(=O)CCCS(=O)(=O)NCC(O)CS(=O)(=O)O
InChIInChI=1S/C7H17NO8S3/c1-17(10,11)3-2-4-18(12,13)8-5-7(9)6-19(14,15)16/h7-9H,2-6H2,1H3,(H,14,15,16)
InChIKeyXISWIPHNXDJUON-UHFFFAOYSA-N
XLogP-2.41
TPSA154.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 5-2.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonic acid?
The IUPAC name of 2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonic acid (CID 20769640) is 2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonic acid.
What is the SMILES notation for 2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonic acid?
The canonical SMILES for 2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonic acid is CS(=O)(=O)CCCS(=O)(=O)NCC(O)CS(=O)(=O)O.
What is the InChIKey of 2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonic acid?
The InChIKey is XISWIPHNXDJUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO8S3/c1-17(10,11)3-2-4-18(12,13)8-5-7(9)6-19(14,15)16/h7-9H,2-6H2,1H3,(H,14,15,16).
What are the key properties of 2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonic acid?
2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonic acid has a molecular weight of 339.41 g/mol, XLogP of -2.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonic acid is sourced from PubChem (CID 20769640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).