3-chloro-5-(dihydroxymethyl)-2-hydroxybenzenesulfonyl chloride

C7H6Cl2O5S — CID 146600856

IUPAC3-chloro-5-(dihydroxymethyl)-2-hydroxybenzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(C(O)O)cc(Cl)c1O
InChIInChI=1S/C7H6Cl2O5S/c8-4-1-3(7(11)12)2-5(6(4)10)15(9,13)14/h1-2,7,10-12H
InChIKeyHEYQZRJYNDQPCR-UHFFFAOYSA-N
MW273.09 g/mol
LogP0.96
Rot. Bonds2

About 3-chloro-5-(dihydroxymethyl)-2-hydroxybenzenesulfonyl chloride

3-chloro-5-(dihydroxymethyl)-2-hydroxybenzenesulfonyl chloride (PubChem CID 146600856) has the molecular formula C7H6Cl2O5S and a molecular weight of 273.09 g/mol. Its IUPAC name is 3-chloro-5-(dihydroxymethyl)-2-hydroxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-5-(dihydroxymethyl)-2-hydroxybenzenesulfonyl chloride
PubChem CID146600856
Molecular FormulaC7H6Cl2O5S
Molecular Weight273.09 g/mol
Exact Mass271.93
IUPAC Name3-chloro-5-(dihydroxymethyl)-2-hydroxybenzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(C(O)O)cc(Cl)c1O
InChIInChI=1S/C7H6Cl2O5S/c8-4-1-3(7(11)12)2-5(6(4)10)15(9,13)14/h1-2,7,10-12H
InChIKeyHEYQZRJYNDQPCR-UHFFFAOYSA-N
XLogP0.96
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.09
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(dihydroxymethyl)-2-hydroxybenzenesulfonyl chloride?
The IUPAC name of 3-chloro-5-(dihydroxymethyl)-2-hydroxybenzenesulfonyl chloride (CID 146600856) is 3-chloro-5-(dihydroxymethyl)-2-hydroxybenzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-5-(dihydroxymethyl)-2-hydroxybenzenesulfonyl chloride?
The canonical SMILES for 3-chloro-5-(dihydroxymethyl)-2-hydroxybenzenesulfonyl chloride is O=S(=O)(Cl)c1cc(C(O)O)cc(Cl)c1O.
What is the InChIKey of 3-chloro-5-(dihydroxymethyl)-2-hydroxybenzenesulfonyl chloride?
The InChIKey is HEYQZRJYNDQPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2O5S/c8-4-1-3(7(11)12)2-5(6(4)10)15(9,13)14/h1-2,7,10-12H.
What are the key properties of 3-chloro-5-(dihydroxymethyl)-2-hydroxybenzenesulfonyl chloride?
3-chloro-5-(dihydroxymethyl)-2-hydroxybenzenesulfonyl chloride has a molecular weight of 273.09 g/mol, XLogP of 0.96, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(dihydroxymethyl)-2-hydroxybenzenesulfonyl chloride is sourced from PubChem (CID 146600856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).