1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethanesulfinic acid

C14H21NO4S — CID 68585601

IUPAC1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethanesulfinic acid
SMILESCC(c1cccc(N(C)C(=O)OC(C)(C)C)c1)S(=O)O
InChIInChI=1S/C14H21NO4S/c1-10(20(17)18)11-7-6-8-12(9-11)15(5)13(16)19-14(2,3)4/h6-10H,1-5H3,(H,17,18)
InChIKeyMPIFBBLNCJLSSS-UHFFFAOYSA-N
MW299.39 g/mol
LogP3.34
Rot. Bonds3

About 1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethanesulfinic acid

1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethanesulfinic acid (PubChem CID 68585601) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethanesulfinic acid.

Molecular Properties

Compound Name1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethanesulfinic acid
PubChem CID68585601
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethanesulfinic acid
SMILESCC(c1cccc(N(C)C(=O)OC(C)(C)C)c1)S(=O)O
InChIInChI=1S/C14H21NO4S/c1-10(20(17)18)11-7-6-8-12(9-11)15(5)13(16)19-14(2,3)4/h6-10H,1-5H3,(H,17,18)
InChIKeyMPIFBBLNCJLSSS-UHFFFAOYSA-N
XLogP3.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethanesulfinic acid?
The IUPAC name of 1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethanesulfinic acid (CID 68585601) is 1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethanesulfinic acid.
What is the SMILES notation for 1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethanesulfinic acid?
The canonical SMILES for 1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethanesulfinic acid is CC(c1cccc(N(C)C(=O)OC(C)(C)C)c1)S(=O)O.
What is the InChIKey of 1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethanesulfinic acid?
The InChIKey is MPIFBBLNCJLSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-10(20(17)18)11-7-6-8-12(9-11)15(5)13(16)19-14(2,3)4/h6-10H,1-5H3,(H,17,18).
What are the key properties of 1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethanesulfinic acid?
1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethanesulfinic acid has a molecular weight of 299.39 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethanesulfinic acid is sourced from PubChem (CID 68585601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).