1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethoxy)benzene

C18H17F3NO6S- — CID 67110168

IUPAC1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethoxy)benzene
SMILESCC(C)C(C(=O)O)N(c1ccc(-c2ccc(O)cc2)cc1OC(F)(F)F)S(=O)[O-]
InChIInChI=1S/C18H18F3NO6S/c1-10(2)16(17(24)25)22(29(26)27)14-8-5-12(9-15(14)28-18(19,20)21)11-3-6-13(23)7-4-11/h3-10,16,23H,1-2H3,(H,24,25)(H,26,27)/p-1
InChIKeyRIQNHXJCFNURBV-UHFFFAOYSA-M
MW432.40 g/mol
LogP3.67
Rot. Bonds7

About 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethoxy)benzene

1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethoxy)benzene (PubChem CID 67110168) has the molecular formula C18H17F3NO6S- and a molecular weight of 432.40 g/mol. Its IUPAC name is 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethoxy)benzene
PubChem CID67110168
Molecular FormulaC18H17F3NO6S-
Molecular Weight432.40 g/mol
Exact Mass432.07
IUPAC Name1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethoxy)benzene
SMILESCC(C)C(C(=O)O)N(c1ccc(-c2ccc(O)cc2)cc1OC(F)(F)F)S(=O)[O-]
InChIInChI=1S/C18H18F3NO6S/c1-10(2)16(17(24)25)22(29(26)27)14-8-5-12(9-15(14)28-18(19,20)21)11-3-6-13(23)7-4-11/h3-10,16,23H,1-2H3,(H,24,25)(H,26,27)/p-1
InChIKeyRIQNHXJCFNURBV-UHFFFAOYSA-M
XLogP3.67
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethoxy)benzene?
The IUPAC name of 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethoxy)benzene (CID 67110168) is 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethoxy)benzene is CC(C)C(C(=O)O)N(c1ccc(-c2ccc(O)cc2)cc1OC(F)(F)F)S(=O)[O-].
What is the InChIKey of 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethoxy)benzene?
The InChIKey is RIQNHXJCFNURBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18F3NO6S/c1-10(2)16(17(24)25)22(29(26)27)14-8-5-12(9-15(14)28-18(19,20)21)11-3-6-13(23)7-4-11/h3-10,16,23H,1-2H3,(H,24,25)(H,26,27)/p-1.
What are the key properties of 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethoxy)benzene?
1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethoxy)benzene has a molecular weight of 432.40 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 67110168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).