(3,5-ditert-butyl-2-methoxyanilino) methanesulfinate

C16H27NO3S — CID 23540339

IUPAC(3,5-ditert-butyl-2-methoxyanilino) methanesulfinate
SMILESCOc1c(NOS(C)=O)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C16H27NO3S/c1-15(2,3)11-9-12(16(4,5)6)14(19-7)13(10-11)17-20-21(8)18/h9-10,17H,1-8H3
InChIKeyONBBNUJPIOBNRP-UHFFFAOYSA-N
MW313.46 g/mol
LogP3.93
Rot. Bonds4

About (3,5-ditert-butyl-2-methoxyanilino) methanesulfinate

(3,5-ditert-butyl-2-methoxyanilino) methanesulfinate (PubChem CID 23540339) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is (3,5-ditert-butyl-2-methoxyanilino) methanesulfinate.

Molecular Properties

Compound Name(3,5-ditert-butyl-2-methoxyanilino) methanesulfinate
PubChem CID23540339
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name(3,5-ditert-butyl-2-methoxyanilino) methanesulfinate
SMILESCOc1c(NOS(C)=O)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C16H27NO3S/c1-15(2,3)11-9-12(16(4,5)6)14(19-7)13(10-11)17-20-21(8)18/h9-10,17H,1-8H3
InChIKeyONBBNUJPIOBNRP-UHFFFAOYSA-N
XLogP3.93
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,5-ditert-butyl-3-iodo-2-methoxybenzene
CID 13068630
1,5-ditert-butyl-3-chloro-2-methoxybenzene
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(E)-3-(3,5-ditert-butyl-2-methoxyphenyl)-2-methylprop-2-enoic acid
CID 170873208
(2,4,6-tritert-butylphenyl) nitrite
CID 14950011
2,4,6-tris[(3,5-ditert-butyl-2-methoxyphenyl)methyl]-1,3,5-triazine
CID 132609953
(3,5-ditert-butyl-4-methoxyphenyl)boronic acid
CID 74891306
2-(3,5-ditert-butyl-2-methoxyphenyl)thiophene
CID 118119685
azanium 3,5-ditert-butyl-4-methoxybenzenesulfonate
CID 168869499
(2,4,6-tritert-butylphenyl) methanesulfonate
CID 87391477
(3,5-ditert-butyl-4-methoxyphenyl)-iodophosphane
CID 174881075
1,3-ditert-butyl-2-methoxy-5-phosphorosobenzene
CID 70140823
CID 58741303
CID 58741303

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-2-methoxyanilino) methanesulfinate?
The IUPAC name of (3,5-ditert-butyl-2-methoxyanilino) methanesulfinate (CID 23540339) is (3,5-ditert-butyl-2-methoxyanilino) methanesulfinate.
What is the SMILES notation for (3,5-ditert-butyl-2-methoxyanilino) methanesulfinate?
The canonical SMILES for (3,5-ditert-butyl-2-methoxyanilino) methanesulfinate is COc1c(NOS(C)=O)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of (3,5-ditert-butyl-2-methoxyanilino) methanesulfinate?
The InChIKey is ONBBNUJPIOBNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-15(2,3)11-9-12(16(4,5)6)14(19-7)13(10-11)17-20-21(8)18/h9-10,17H,1-8H3.
What are the key properties of (3,5-ditert-butyl-2-methoxyanilino) methanesulfinate?
(3,5-ditert-butyl-2-methoxyanilino) methanesulfinate has a molecular weight of 313.46 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-2-methoxyanilino) methanesulfinate is sourced from PubChem (CID 23540339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).