2-chloro-4-(oxazinan-2-ylsulfonyl)benzoic acid

C11H12ClNO5S — CID 107090245

IUPAC2-chloro-4-(oxazinan-2-ylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCCCO2)cc1Cl
InChIInChI=1S/C11H12ClNO5S/c12-10-7-8(3-4-9(10)11(14)15)19(16,17)13-5-1-2-6-18-13/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKeyKRLMSIHUIKEORO-UHFFFAOYSA-N
MW305.74 g/mol
LogP1.75
Rot. Bonds3

About 2-chloro-4-(oxazinan-2-ylsulfonyl)benzoic acid

2-chloro-4-(oxazinan-2-ylsulfonyl)benzoic acid (PubChem CID 107090245) has the molecular formula C11H12ClNO5S and a molecular weight of 305.74 g/mol. Its IUPAC name is 2-chloro-4-(oxazinan-2-ylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(oxazinan-2-ylsulfonyl)benzoic acid
PubChem CID107090245
Molecular FormulaC11H12ClNO5S
Molecular Weight305.74 g/mol
Exact Mass305.01
IUPAC Name2-chloro-4-(oxazinan-2-ylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCCCO2)cc1Cl
InChIInChI=1S/C11H12ClNO5S/c12-10-7-8(3-4-9(10)11(14)15)19(16,17)13-5-1-2-6-18-13/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKeyKRLMSIHUIKEORO-UHFFFAOYSA-N
XLogP1.75
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(oxazinan-2-ylsulfonyl)benzoic acid?
The IUPAC name of 2-chloro-4-(oxazinan-2-ylsulfonyl)benzoic acid (CID 107090245) is 2-chloro-4-(oxazinan-2-ylsulfonyl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(oxazinan-2-ylsulfonyl)benzoic acid?
The canonical SMILES for 2-chloro-4-(oxazinan-2-ylsulfonyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)N2CCCCO2)cc1Cl.
What is the InChIKey of 2-chloro-4-(oxazinan-2-ylsulfonyl)benzoic acid?
The InChIKey is KRLMSIHUIKEORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO5S/c12-10-7-8(3-4-9(10)11(14)15)19(16,17)13-5-1-2-6-18-13/h3-4,7H,1-2,5-6H2,(H,14,15).
What are the key properties of 2-chloro-4-(oxazinan-2-ylsulfonyl)benzoic acid?
2-chloro-4-(oxazinan-2-ylsulfonyl)benzoic acid has a molecular weight of 305.74 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(oxazinan-2-ylsulfonyl)benzoic acid is sourced from PubChem (CID 107090245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).