sodium 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfinate

C8H5ClNNaO4S — CID 114287132

IUPACsodium 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfinate
SMILESO=C1COc2cc(S(=O)[O-])c(Cl)cc2N1.[Na+]
InChIInChI=1S/C8H6ClNO4S.Na/c9-4-1-5-6(2-7(4)15(12)13)14-3-8(11)10-5;/h1-2H,3H2,(H,10,11)(H,12,13);/q;+1/p-1
InChIKeyBEMVOGUGTALWNV-UHFFFAOYSA-M
MW269.64 g/mol
LogP-2.09
Rot. Bonds1

About sodium 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfinate

sodium 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfinate (PubChem CID 114287132) has the molecular formula C8H5ClNNaO4S and a molecular weight of 269.64 g/mol. Its IUPAC name is sodium 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfinate.

Molecular Properties

Compound Namesodium 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfinate
PubChem CID114287132
Molecular FormulaC8H5ClNNaO4S
Molecular Weight269.64 g/mol
Exact Mass268.95
IUPAC Namesodium 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfinate
SMILESO=C1COc2cc(S(=O)[O-])c(Cl)cc2N1.[Na+]
InChIInChI=1S/C8H6ClNO4S.Na/c9-4-1-5-6(2-7(4)15(12)13)14-3-8(11)10-5;/h1-2H,3H2,(H,10,11)(H,12,13);/q;+1/p-1
InChIKeyBEMVOGUGTALWNV-UHFFFAOYSA-M
XLogP-2.09
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.64
LogP ≤ 5-2.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(aminomethyl)-6-chloro-4H-1,4-benzoxazin-3-one
CID 82508575
7-chloro-1H-pyrido[3,4-b][1,4]oxazin-2-one
CID 55265376
6-(aminomethyl)-7-chloro-4H-1,4-benzoxazin-3-one
CID 59298732
6,7-difluoro-4H-1,4-benzoxazin-3-one
CID 46930344
6-bromo-7-sulfanyl-4H-1,4-benzoxazin-3-one
CID 43152991
6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 51329950
5-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-5-oxopentanoic acid
CID 43330640
7-(1-aminopropan-2-ylamino)-6-chloro-4H-1,4-benzoxazin-3-one
CID 103388297
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 43705147
6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 138006957
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(methylamino)acetamide
CID 43705165
2-bromo-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide
CID 107903711

Frequently Asked Questions

What is the IUPAC name of sodium 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfinate?
The IUPAC name of sodium 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfinate (CID 114287132) is sodium 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfinate.
What is the SMILES notation for sodium 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfinate?
The canonical SMILES for sodium 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfinate is O=C1COc2cc(S(=O)[O-])c(Cl)cc2N1.[Na+].
What is the InChIKey of sodium 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfinate?
The InChIKey is BEMVOGUGTALWNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6ClNO4S.Na/c9-4-1-5-6(2-7(4)15(12)13)14-3-8(11)10-5;/h1-2H,3H2,(H,10,11)(H,12,13);/q;+1/p-1.
What are the key properties of sodium 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfinate?
sodium 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfinate has a molecular weight of 269.64 g/mol, XLogP of -2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfinate is sourced from PubChem (CID 114287132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).