2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chlorobenzenesulfonic acid

C14H14ClNO8S — CID 168636140

IUPAC2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chlorobenzenesulfonic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)cc2S(=O)(=O)O)COC1
InChIInChI=1S/C14H14ClNO8S/c1-22-13(17)9-6-24-7-16(12(9)14(18)23-2)10-4-3-8(15)5-11(10)25(19,20)21/h3-5H,6-7H2,1-2H3,(H,19,20,21)
InChIKeyMBYYGFFRABHHRO-UHFFFAOYSA-N
MW391.79 g/mol
LogP0.98
Rot. Bonds4

About 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chlorobenzenesulfonic acid

2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chlorobenzenesulfonic acid (PubChem CID 168636140) has the molecular formula C14H14ClNO8S and a molecular weight of 391.79 g/mol. Its IUPAC name is 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chlorobenzenesulfonic acid.

Molecular Properties

Compound Name2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chlorobenzenesulfonic acid
PubChem CID168636140
Molecular FormulaC14H14ClNO8S
Molecular Weight391.79 g/mol
Exact Mass391.01
IUPAC Name2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chlorobenzenesulfonic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)cc2S(=O)(=O)O)COC1
InChIInChI=1S/C14H14ClNO8S/c1-22-13(17)9-6-24-7-16(12(9)14(18)23-2)10-4-3-8(15)5-11(10)25(19,20)21/h3-5H,6-7H2,1-2H3,(H,19,20,21)
InChIKeyMBYYGFFRABHHRO-UHFFFAOYSA-N
XLogP0.98
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.79
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-(5-chloro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600790
5-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 168634775
dimethyl 3-(5-chloro-2-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635905
dimethyl 3-[5-chloro-2-(ethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632212
dimethyl 3-(4-methyl-2-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635544
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-methoxy-2-methylbenzenesulfonic acid
CID 168631425
8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]naphthalene-1-sulfonic acid
CID 168636225
dimethyl 3-(3,4-difluoro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633526
dimethyl 3-(3,4-dichloro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632806
dimethyl 3-(5-chloro-2,3-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636011
dimethyl 3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635827
dimethyl 3-(4-methoxycarbonyl-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600780

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chlorobenzenesulfonic acid?
The IUPAC name of 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chlorobenzenesulfonic acid (CID 168636140) is 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chlorobenzenesulfonic acid.
What is the SMILES notation for 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chlorobenzenesulfonic acid?
The canonical SMILES for 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chlorobenzenesulfonic acid is COC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)cc2S(=O)(=O)O)COC1.
What is the InChIKey of 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chlorobenzenesulfonic acid?
The InChIKey is MBYYGFFRABHHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO8S/c1-22-13(17)9-6-24-7-16(12(9)14(18)23-2)10-4-3-8(15)5-11(10)25(19,20)21/h3-5H,6-7H2,1-2H3,(H,19,20,21).
What are the key properties of 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chlorobenzenesulfonic acid?
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chlorobenzenesulfonic acid has a molecular weight of 391.79 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chlorobenzenesulfonic acid is sourced from PubChem (CID 168636140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).