2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinate

C17H17NO3S — CID 20698136

IUPAC2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinate
SMILESCc1cccc2c1OC[N+](c1cc(C)c(S(=O)[O-])c(C)c1)=C2
InChIInChI=1S/C17H17NO3S/c1-11-5-4-6-14-9-18(10-21-16(11)14)15-7-12(2)17(22(19)20)13(3)8-15/h4-9H,10H2,1-3H3
InChIKeyKUQLAMNQIRTPRD-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.96
Rot. Bonds2

About 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinate

2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinate (PubChem CID 20698136) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinate.

Molecular Properties

Compound Name2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinate
PubChem CID20698136
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinate
SMILESCc1cccc2c1OC[N+](c1cc(C)c(S(=O)[O-])c(C)c1)=C2
InChIInChI=1S/C17H17NO3S/c1-11-5-4-6-14-9-18(10-21-16(11)14)15-7-12(2)17(22(19)20)13(3)8-15/h4-9H,10H2,1-3H3
InChIKeyKUQLAMNQIRTPRD-UHFFFAOYSA-N
XLogP2.96
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinate?
The IUPAC name of 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinate (CID 20698136) is 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinate.
What is the SMILES notation for 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinate?
The canonical SMILES for 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinate is Cc1cccc2c1OC[N+](c1cc(C)c(S(=O)[O-])c(C)c1)=C2.
What is the InChIKey of 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinate?
The InChIKey is KUQLAMNQIRTPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-11-5-4-6-14-9-18(10-21-16(11)14)15-7-12(2)17(22(19)20)13(3)8-15/h4-9H,10H2,1-3H3.
What are the key properties of 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinate?
2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinate has a molecular weight of 315.39 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinate is sourced from PubChem (CID 20698136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).