2,4,6-trimethyl-3-nitrobenzenesulfonyl chloride

C9H10ClNO4S — CID 14919141

IUPAC2,4,6-trimethyl-3-nitrobenzenesulfonyl chloride
SMILESCc1cc(C)c(S(=O)(=O)Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H10ClNO4S/c1-5-4-6(2)9(16(10,14)15)7(3)8(5)11(12)13/h4H,1-3H3
InChIKeyKSUWZWMTLUJCNW-UHFFFAOYSA-N
MW263.70 g/mol
LogP2.45
Rot. Bonds2

About 2,4,6-trimethyl-3-nitrobenzenesulfonyl chloride

2,4,6-trimethyl-3-nitrobenzenesulfonyl chloride (PubChem CID 14919141) has the molecular formula C9H10ClNO4S and a molecular weight of 263.70 g/mol. Its IUPAC name is 2,4,6-trimethyl-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2,4,6-trimethyl-3-nitrobenzenesulfonyl chloride
PubChem CID14919141
Molecular FormulaC9H10ClNO4S
Molecular Weight263.70 g/mol
Exact Mass263.00
IUPAC Name2,4,6-trimethyl-3-nitrobenzenesulfonyl chloride
SMILESCc1cc(C)c(S(=O)(=O)Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H10ClNO4S/c1-5-4-6(2)9(16(10,14)15)7(3)8(5)11(12)13/h4H,1-3H3
InChIKeyKSUWZWMTLUJCNW-UHFFFAOYSA-N
XLogP2.45
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.70
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 2,4,6-trimethyl-3-nitrobenzenesulfonyl chloride (CID 14919141) is 2,4,6-trimethyl-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2,4,6-trimethyl-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2,4,6-trimethyl-3-nitrobenzenesulfonyl chloride is Cc1cc(C)c(S(=O)(=O)Cl)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2,4,6-trimethyl-3-nitrobenzenesulfonyl chloride?
The InChIKey is KSUWZWMTLUJCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO4S/c1-5-4-6(2)9(16(10,14)15)7(3)8(5)11(12)13/h4H,1-3H3.
What are the key properties of 2,4,6-trimethyl-3-nitrobenzenesulfonyl chloride?
2,4,6-trimethyl-3-nitrobenzenesulfonyl chloride has a molecular weight of 263.70 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 14919141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).