sodium (E)-2,3-dichloroprop-2-ene-1-sulfonate

C3H3Cl2NaO3S — CID 139720180

IUPACsodium (E)-2,3-dichloroprop-2-ene-1-sulfonate
SMILESO=S(=O)([O-])C/C(Cl)=C\Cl.[Na+]
InChIInChI=1S/C3H4Cl2O3S.Na/c4-1-3(5)2-9(6,7)8;/h1H,2H2,(H,6,7,8);/q;+1/p-1/b3-1+;
InChIKeyHMKKJUBJKRHJKL-KSMVGCCESA-M
MW213.02 g/mol
LogP-2.15
Rot. Bonds2

About sodium (E)-2,3-dichloroprop-2-ene-1-sulfonate

sodium (E)-2,3-dichloroprop-2-ene-1-sulfonate (PubChem CID 139720180) has the molecular formula C3H3Cl2NaO3S and a molecular weight of 213.02 g/mol. Its IUPAC name is sodium (E)-2,3-dichloroprop-2-ene-1-sulfonate.

Molecular Properties

Compound Namesodium (E)-2,3-dichloroprop-2-ene-1-sulfonate
PubChem CID139720180
Molecular FormulaC3H3Cl2NaO3S
Molecular Weight213.02 g/mol
Exact Mass211.91
IUPAC Namesodium (E)-2,3-dichloroprop-2-ene-1-sulfonate
SMILESO=S(=O)([O-])C/C(Cl)=C\Cl.[Na+]
InChIInChI=1S/C3H4Cl2O3S.Na/c4-1-3(5)2-9(6,7)8;/h1H,2H2,(H,6,7,8);/q;+1/p-1/b3-1+;
InChIKeyHMKKJUBJKRHJKL-KSMVGCCESA-M
XLogP-2.15
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.02
LogP ≤ 5-2.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Chloroprop-2-ene-1-sulfonyl chloride
CID 13971496
3-Chloroprop-1-ene-2-sulfonyl chloride
CID 55280037
3-Chloroprop-2-ene-1-sulfonyl chloride
CID 55280158
2-Propene-1-sulfonic acid, 2-chloro-, sodium salt
CID 23671251
1-Chloroprop-2-ene-1-sulfonyl chloride
CID 21419212
2,3-Dichloroprop-2-ene-1-sulfinate
CID 56998237
CID 76223160
CID 76223160
Sodium 1-chloroprop-2-ene-1-sulfonate
CID 87991938
(E)-2,3-dichloroprop-2-ene-1-sulfonyl chloride
CID 114763842
(Z)-3-chloroprop-2-ene-1-sulfonyl chloride
CID 124603614
Sodium 3-chloroprop-2-ene-1-sulfonate
CID 174356336
sodium (E)-3-chloroprop-2-ene-1-sulfonate
CID 101815848

Frequently Asked Questions

What is the IUPAC name of sodium (E)-2,3-dichloroprop-2-ene-1-sulfonate?
The IUPAC name of sodium (E)-2,3-dichloroprop-2-ene-1-sulfonate (CID 139720180) is sodium (E)-2,3-dichloroprop-2-ene-1-sulfonate.
What is the SMILES notation for sodium (E)-2,3-dichloroprop-2-ene-1-sulfonate?
The canonical SMILES for sodium (E)-2,3-dichloroprop-2-ene-1-sulfonate is O=S(=O)([O-])C/C(Cl)=C\Cl.[Na+].
What is the InChIKey of sodium (E)-2,3-dichloroprop-2-ene-1-sulfonate?
The InChIKey is HMKKJUBJKRHJKL-KSMVGCCESA-M. The full InChI is InChI=1S/C3H4Cl2O3S.Na/c4-1-3(5)2-9(6,7)8;/h1H,2H2,(H,6,7,8);/q;+1/p-1/b3-1+;.
What are the key properties of sodium (E)-2,3-dichloroprop-2-ene-1-sulfonate?
sodium (E)-2,3-dichloroprop-2-ene-1-sulfonate has a molecular weight of 213.02 g/mol, XLogP of -2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-2,3-dichloroprop-2-ene-1-sulfonate is sourced from PubChem (CID 139720180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).