4-[(dimethylamino)methyl]benzenesulfonyl chloride;hydrochloride

C9H13Cl2NO2S — CID 75481677

IUPAC4-[(dimethylamino)methyl]benzenesulfonyl chloride;hydrochloride
SMILESCN(C)Cc1ccc(S(=O)(=O)Cl)cc1.Cl
InChIInChI=1S/C9H12ClNO2S.ClH/c1-11(2)7-8-3-5-9(6-4-8)14(10,12)13;/h3-6H,7H2,1-2H3;1H
InChIKeyCTUYVPJOGGXYPO-UHFFFAOYSA-N
MW270.18 g/mol
LogP2.10
Rot. Bonds3

About 4-[(dimethylamino)methyl]benzenesulfonyl chloride;hydrochloride

4-[(dimethylamino)methyl]benzenesulfonyl chloride;hydrochloride (PubChem CID 75481677) has the molecular formula C9H13Cl2NO2S and a molecular weight of 270.18 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]benzenesulfonyl chloride;hydrochloride.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]benzenesulfonyl chloride;hydrochloride
PubChem CID75481677
Molecular FormulaC9H13Cl2NO2S
Molecular Weight270.18 g/mol
Exact Mass269.00
IUPAC Name4-[(dimethylamino)methyl]benzenesulfonyl chloride;hydrochloride
SMILESCN(C)Cc1ccc(S(=O)(=O)Cl)cc1.Cl
InChIInChI=1S/C9H12ClNO2S.ClH/c1-11(2)7-8-3-5-9(6-4-8)14(10,12)13;/h3-6H,7H2,1-2H3;1H
InChIKeyCTUYVPJOGGXYPO-UHFFFAOYSA-N
XLogP2.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.18
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]benzenesulfonyl chloride;hydrochloride?
The IUPAC name of 4-[(dimethylamino)methyl]benzenesulfonyl chloride;hydrochloride (CID 75481677) is 4-[(dimethylamino)methyl]benzenesulfonyl chloride;hydrochloride.
What is the SMILES notation for 4-[(dimethylamino)methyl]benzenesulfonyl chloride;hydrochloride?
The canonical SMILES for 4-[(dimethylamino)methyl]benzenesulfonyl chloride;hydrochloride is CN(C)Cc1ccc(S(=O)(=O)Cl)cc1.Cl.
What is the InChIKey of 4-[(dimethylamino)methyl]benzenesulfonyl chloride;hydrochloride?
The InChIKey is CTUYVPJOGGXYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO2S.ClH/c1-11(2)7-8-3-5-9(6-4-8)14(10,12)13;/h3-6H,7H2,1-2H3;1H.
What are the key properties of 4-[(dimethylamino)methyl]benzenesulfonyl chloride;hydrochloride?
4-[(dimethylamino)methyl]benzenesulfonyl chloride;hydrochloride has a molecular weight of 270.18 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]benzenesulfonyl chloride;hydrochloride is sourced from PubChem (CID 75481677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).