5-(chloromethyl)-1,3-thiazole;ethane-1,2-disulfonic acid

C6H10ClNO6S3 — CID 21127558

IUPAC5-(chloromethyl)-1,3-thiazole;ethane-1,2-disulfonic acid
SMILESClCc1cncs1.O=S(=O)(O)CCS(=O)(=O)O
InChIInChI=1S/C4H4ClNS.C2H6O6S2/c5-1-4-2-6-3-7-4;3-9(4,5)1-2-10(6,7)8/h2-3H,1H2;1-2H2,(H,3,4,5)(H,6,7,8)
InChIKeyGRPCSVOILMTSMF-UHFFFAOYSA-N
MW323.80 g/mol
LogP0.64
Rot. Bonds4

About 5-(chloromethyl)-1,3-thiazole;ethane-1,2-disulfonic acid

5-(chloromethyl)-1,3-thiazole;ethane-1,2-disulfonic acid (PubChem CID 21127558) has the molecular formula C6H10ClNO6S3 and a molecular weight of 323.80 g/mol. Its IUPAC name is 5-(chloromethyl)-1,3-thiazole;ethane-1,2-disulfonic acid.

Molecular Properties

Compound Name5-(chloromethyl)-1,3-thiazole;ethane-1,2-disulfonic acid
PubChem CID21127558
Molecular FormulaC6H10ClNO6S3
Molecular Weight323.80 g/mol
Exact Mass322.94
IUPAC Name5-(chloromethyl)-1,3-thiazole;ethane-1,2-disulfonic acid
SMILESClCc1cncs1.O=S(=O)(O)CCS(=O)(=O)O
InChIInChI=1S/C4H4ClNS.C2H6O6S2/c5-1-4-2-6-3-7-4;3-9(4,5)1-2-10(6,7)8/h2-3H,1H2;1-2H2,(H,3,4,5)(H,6,7,8)
InChIKeyGRPCSVOILMTSMF-UHFFFAOYSA-N
XLogP0.64
TPSA121.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1,3-thiazole;ethane-1,2-disulfonic acid?
The IUPAC name of 5-(chloromethyl)-1,3-thiazole;ethane-1,2-disulfonic acid (CID 21127558) is 5-(chloromethyl)-1,3-thiazole;ethane-1,2-disulfonic acid.
What is the SMILES notation for 5-(chloromethyl)-1,3-thiazole;ethane-1,2-disulfonic acid?
The canonical SMILES for 5-(chloromethyl)-1,3-thiazole;ethane-1,2-disulfonic acid is ClCc1cncs1.O=S(=O)(O)CCS(=O)(=O)O.
What is the InChIKey of 5-(chloromethyl)-1,3-thiazole;ethane-1,2-disulfonic acid?
The InChIKey is GRPCSVOILMTSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClNS.C2H6O6S2/c5-1-4-2-6-3-7-4;3-9(4,5)1-2-10(6,7)8/h2-3H,1H2;1-2H2,(H,3,4,5)(H,6,7,8).
What are the key properties of 5-(chloromethyl)-1,3-thiazole;ethane-1,2-disulfonic acid?
5-(chloromethyl)-1,3-thiazole;ethane-1,2-disulfonic acid has a molecular weight of 323.80 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1,3-thiazole;ethane-1,2-disulfonic acid is sourced from PubChem (CID 21127558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).