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

C17H18NO3S+ — CID 20698137

IUPAC2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinic acid
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/p+1
InChIKeyKUQLAMNQIRTPRD-UHFFFAOYSA-O
MW316.40 g/mol
LogP3.31
Rot. Bonds2

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

2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinic acid (PubChem CID 20698137) has the molecular formula C17H18NO3S+ and a molecular weight of 316.40 g/mol. Its IUPAC name is 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinic acid
PubChem CID20698137
Molecular FormulaC17H18NO3S+
Molecular Weight316.40 g/mol
Exact Mass316.10
IUPAC Name2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinic acid
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/p+1
InChIKeyKUQLAMNQIRTPRD-UHFFFAOYSA-O
XLogP3.31
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)benzenesulfinic acid?
The IUPAC name of 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinic acid (CID 20698137) is 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinic acid.
What is the SMILES notation for 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinic acid?
The canonical SMILES for 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinic acid 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)benzenesulfinic acid?
The InChIKey is KUQLAMNQIRTPRD-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinic acid?
2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinic acid has a molecular weight of 316.40 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 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)benzenesulfinic acid is sourced from PubChem (CID 20698137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).