2-chloro-4-methylsulfonyl-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoyl chloride

C12H12Cl2N4O4S — CID 87999647

IUPAC2-chloro-4-methylsulfonyl-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoyl chloride
SMILESCc1nnnn1CCOc1c(S(C)(=O)=O)ccc(C(=O)Cl)c1Cl
InChIInChI=1S/C12H12Cl2N4O4S/c1-7-15-16-17-18(7)5-6-22-11-9(23(2,20)21)4-3-8(10(11)13)12(14)19/h3-4H,5-6H2,1-2H3
InChIKeyNWCZKCNPSNKLQP-UHFFFAOYSA-N
MW379.23 g/mol
LogP1.50
Rot. Bonds6

About 2-chloro-4-methylsulfonyl-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoyl chloride

2-chloro-4-methylsulfonyl-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoyl chloride (PubChem CID 87999647) has the molecular formula C12H12Cl2N4O4S and a molecular weight of 379.23 g/mol. Its IUPAC name is 2-chloro-4-methylsulfonyl-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoyl chloride.

Molecular Properties

Compound Name2-chloro-4-methylsulfonyl-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoyl chloride
PubChem CID87999647
Molecular FormulaC12H12Cl2N4O4S
Molecular Weight379.23 g/mol
Exact Mass378.00
IUPAC Name2-chloro-4-methylsulfonyl-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoyl chloride
SMILESCc1nnnn1CCOc1c(S(C)(=O)=O)ccc(C(=O)Cl)c1Cl
InChIInChI=1S/C12H12Cl2N4O4S/c1-7-15-16-17-18(7)5-6-22-11-9(23(2,20)21)4-3-8(10(11)13)12(14)19/h3-4H,5-6H2,1-2H3
InChIKeyNWCZKCNPSNKLQP-UHFFFAOYSA-N
XLogP1.50
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylsulfonyl-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoyl chloride?
The IUPAC name of 2-chloro-4-methylsulfonyl-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoyl chloride (CID 87999647) is 2-chloro-4-methylsulfonyl-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoyl chloride.
What is the SMILES notation for 2-chloro-4-methylsulfonyl-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoyl chloride?
The canonical SMILES for 2-chloro-4-methylsulfonyl-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoyl chloride is Cc1nnnn1CCOc1c(S(C)(=O)=O)ccc(C(=O)Cl)c1Cl.
What is the InChIKey of 2-chloro-4-methylsulfonyl-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoyl chloride?
The InChIKey is NWCZKCNPSNKLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4O4S/c1-7-15-16-17-18(7)5-6-22-11-9(23(2,20)21)4-3-8(10(11)13)12(14)19/h3-4H,5-6H2,1-2H3.
What are the key properties of 2-chloro-4-methylsulfonyl-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoyl chloride?
2-chloro-4-methylsulfonyl-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoyl chloride has a molecular weight of 379.23 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylsulfonyl-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoyl chloride is sourced from PubChem (CID 87999647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).