(3-amino-4-methylphenyl)methanesulfonyl chloride

C8H10ClNO2S — CID 117117261

IUPAC(3-amino-4-methylphenyl)methanesulfonyl chloride
SMILESCc1ccc(CS(=O)(=O)Cl)cc1N
InChIInChI=1S/C8H10ClNO2S/c1-6-2-3-7(4-8(6)10)5-13(9,11)12/h2-4H,5,10H2,1H3
InChIKeyDJXJEGOLTIDKDE-UHFFFAOYSA-N
MW219.69 g/mol
LogP1.65
Rot. Bonds2

About (3-amino-4-methylphenyl)methanesulfonyl chloride

(3-amino-4-methylphenyl)methanesulfonyl chloride (PubChem CID 117117261) has the molecular formula C8H10ClNO2S and a molecular weight of 219.69 g/mol. Its IUPAC name is (3-amino-4-methylphenyl)methanesulfonyl chloride.

Molecular Properties

Compound Name(3-amino-4-methylphenyl)methanesulfonyl chloride
PubChem CID117117261
Molecular FormulaC8H10ClNO2S
Molecular Weight219.69 g/mol
Exact Mass219.01
IUPAC Name(3-amino-4-methylphenyl)methanesulfonyl chloride
SMILESCc1ccc(CS(=O)(=O)Cl)cc1N
InChIInChI=1S/C8H10ClNO2S/c1-6-2-3-7(4-8(6)10)5-13(9,11)12/h2-4H,5,10H2,1H3
InChIKeyDJXJEGOLTIDKDE-UHFFFAOYSA-N
XLogP1.65
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.69
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-4-methylphenyl)methanesulfonyl chloride?
The IUPAC name of (3-amino-4-methylphenyl)methanesulfonyl chloride (CID 117117261) is (3-amino-4-methylphenyl)methanesulfonyl chloride.
What is the SMILES notation for (3-amino-4-methylphenyl)methanesulfonyl chloride?
The canonical SMILES for (3-amino-4-methylphenyl)methanesulfonyl chloride is Cc1ccc(CS(=O)(=O)Cl)cc1N.
What is the InChIKey of (3-amino-4-methylphenyl)methanesulfonyl chloride?
The InChIKey is DJXJEGOLTIDKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2S/c1-6-2-3-7(4-8(6)10)5-13(9,11)12/h2-4H,5,10H2,1H3.
What are the key properties of (3-amino-4-methylphenyl)methanesulfonyl chloride?
(3-amino-4-methylphenyl)methanesulfonyl chloride has a molecular weight of 219.69 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-methylphenyl)methanesulfonyl chloride is sourced from PubChem (CID 117117261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).