2-chloro-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonyl chloride

C14H8Cl2N2O3S — CID 12850964

IUPAC2-chloro-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonyl chloride
SMILESO=c1[nH]nc(-c2ccc(Cl)c(S(=O)(=O)Cl)c2)c2ccccc12
InChIInChI=1S/C14H8Cl2N2O3S/c15-11-6-5-8(7-12(11)22(16,20)21)13-9-3-1-2-4-10(9)14(19)18-17-13/h1-7H,(H,18,19)
InChIKeyFXMWDNUHJYFCTN-UHFFFAOYSA-N
MW355.20 g/mol
LogP3.17
Rot. Bonds2

About 2-chloro-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonyl chloride

2-chloro-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonyl chloride (PubChem CID 12850964) has the molecular formula C14H8Cl2N2O3S and a molecular weight of 355.20 g/mol. Its IUPAC name is 2-chloro-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-chloro-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonyl chloride
PubChem CID12850964
Molecular FormulaC14H8Cl2N2O3S
Molecular Weight355.20 g/mol
Exact Mass353.96
IUPAC Name2-chloro-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonyl chloride
SMILESO=c1[nH]nc(-c2ccc(Cl)c(S(=O)(=O)Cl)c2)c2ccccc12
InChIInChI=1S/C14H8Cl2N2O3S/c15-11-6-5-8(7-12(11)22(16,20)21)13-9-3-1-2-4-10(9)14(19)18-17-13/h1-7H,(H,18,19)
InChIKeyFXMWDNUHJYFCTN-UHFFFAOYSA-N
XLogP3.17
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonyl chloride?
The IUPAC name of 2-chloro-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonyl chloride (CID 12850964) is 2-chloro-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonyl chloride.
What is the SMILES notation for 2-chloro-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonyl chloride?
The canonical SMILES for 2-chloro-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonyl chloride is O=c1[nH]nc(-c2ccc(Cl)c(S(=O)(=O)Cl)c2)c2ccccc12.
What is the InChIKey of 2-chloro-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonyl chloride?
The InChIKey is FXMWDNUHJYFCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N2O3S/c15-11-6-5-8(7-12(11)22(16,20)21)13-9-3-1-2-4-10(9)14(19)18-17-13/h1-7H,(H,18,19).
What are the key properties of 2-chloro-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonyl chloride?
2-chloro-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonyl chloride has a molecular weight of 355.20 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonyl chloride is sourced from PubChem (CID 12850964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).