sodium 4-(chloromethyl)benzenesulfonate

C7H6ClNaO3S — CID 23576659

IUPACsodium 4-(chloromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(CCl)cc1.[Na+]
InChIInChI=1S/C7H7ClO3S.Na/c8-5-6-1-3-7(4-2-6)12(9,10)11;/h1-4H,5H2,(H,9,10,11);/q;+1/p-1
InChIKeyAPNZOHKZHRCYHW-UHFFFAOYSA-M
MW228.63 g/mol
LogP-1.67
Rot. Bonds2

About sodium 4-(chloromethyl)benzenesulfonate

sodium 4-(chloromethyl)benzenesulfonate (PubChem CID 23576659) has the molecular formula C7H6ClNaO3S and a molecular weight of 228.63 g/mol. Its IUPAC name is sodium 4-(chloromethyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-(chloromethyl)benzenesulfonate
PubChem CID23576659
Molecular FormulaC7H6ClNaO3S
Molecular Weight228.63 g/mol
Exact Mass227.96
IUPAC Namesodium 4-(chloromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(CCl)cc1.[Na+]
InChIInChI=1S/C7H7ClO3S.Na/c8-5-6-1-3-7(4-2-6)12(9,10)11;/h1-4H,5H2,(H,9,10,11);/q;+1/p-1
InChIKeyAPNZOHKZHRCYHW-UHFFFAOYSA-M
XLogP-1.67
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 5-1.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 sodium 4-(chloromethyl)benzenesulfonate?
The IUPAC name of sodium 4-(chloromethyl)benzenesulfonate (CID 23576659) is sodium 4-(chloromethyl)benzenesulfonate.
What is the SMILES notation for sodium 4-(chloromethyl)benzenesulfonate?
The canonical SMILES for sodium 4-(chloromethyl)benzenesulfonate is O=S(=O)([O-])c1ccc(CCl)cc1.[Na+].
What is the InChIKey of sodium 4-(chloromethyl)benzenesulfonate?
The InChIKey is APNZOHKZHRCYHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7ClO3S.Na/c8-5-6-1-3-7(4-2-6)12(9,10)11;/h1-4H,5H2,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 4-(chloromethyl)benzenesulfonate?
sodium 4-(chloromethyl)benzenesulfonate has a molecular weight of 228.63 g/mol, XLogP of -1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(chloromethyl)benzenesulfonate is sourced from PubChem (CID 23576659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).