(2R)-2-butyl-3-oxo-4H-1,4-benzoxazine-6-sulfonyl chloride

C12H14ClNO4S — CID 129418539

IUPAC(2R)-2-butyl-3-oxo-4H-1,4-benzoxazine-6-sulfonyl chloride
SMILESCCCC[C@H]1Oc2ccc(S(=O)(=O)Cl)cc2NC1=O
InChIInChI=1S/C12H14ClNO4S/c1-2-3-4-11-12(15)14-9-7-8(19(13,16)17)5-6-10(9)18-11/h5-7,11H,2-4H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyHGSJPSMJFFCTHP-LLVKDONJSA-N
MW303.77 g/mol
LogP2.50
Rot. Bonds4

About (2R)-2-butyl-3-oxo-4H-1,4-benzoxazine-6-sulfonyl chloride

(2R)-2-butyl-3-oxo-4H-1,4-benzoxazine-6-sulfonyl chloride (PubChem CID 129418539) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is (2R)-2-butyl-3-oxo-4H-1,4-benzoxazine-6-sulfonyl chloride.

Molecular Properties

Compound Name(2R)-2-butyl-3-oxo-4H-1,4-benzoxazine-6-sulfonyl chloride
PubChem CID129418539
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Name(2R)-2-butyl-3-oxo-4H-1,4-benzoxazine-6-sulfonyl chloride
SMILESCCCC[C@H]1Oc2ccc(S(=O)(=O)Cl)cc2NC1=O
InChIInChI=1S/C12H14ClNO4S/c1-2-3-4-11-12(15)14-9-7-8(19(13,16)17)5-6-10(9)18-11/h5-7,11H,2-4H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyHGSJPSMJFFCTHP-LLVKDONJSA-N
XLogP2.50
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-butyl-3-oxo-4H-1,4-benzoxazine-6-sulfonyl chloride?
The IUPAC name of (2R)-2-butyl-3-oxo-4H-1,4-benzoxazine-6-sulfonyl chloride (CID 129418539) is (2R)-2-butyl-3-oxo-4H-1,4-benzoxazine-6-sulfonyl chloride.
What is the SMILES notation for (2R)-2-butyl-3-oxo-4H-1,4-benzoxazine-6-sulfonyl chloride?
The canonical SMILES for (2R)-2-butyl-3-oxo-4H-1,4-benzoxazine-6-sulfonyl chloride is CCCC[C@H]1Oc2ccc(S(=O)(=O)Cl)cc2NC1=O.
What is the InChIKey of (2R)-2-butyl-3-oxo-4H-1,4-benzoxazine-6-sulfonyl chloride?
The InChIKey is HGSJPSMJFFCTHP-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c1-2-3-4-11-12(15)14-9-7-8(19(13,16)17)5-6-10(9)18-11/h5-7,11H,2-4H2,1H3,(H,14,15)/t11-/m1/s1.
What are the key properties of (2R)-2-butyl-3-oxo-4H-1,4-benzoxazine-6-sulfonyl chloride?
(2R)-2-butyl-3-oxo-4H-1,4-benzoxazine-6-sulfonyl chloride has a molecular weight of 303.77 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-butyl-3-oxo-4H-1,4-benzoxazine-6-sulfonyl chloride is sourced from PubChem (CID 129418539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).