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

C17H18NO5S- — CID 67110069

IUPAC1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)benzene
SMILESCC(C)C(C(=O)O)N(c1ccc(-c2ccc(O)cc2)cc1)S(=O)[O-]
InChIInChI=1S/C17H19NO5S/c1-11(2)16(17(20)21)18(24(22)23)14-7-3-12(4-8-14)13-5-9-15(19)10-6-13/h3-11,16,19H,1-2H3,(H,20,21)(H,22,23)/p-1
InChIKeyXZBHEMTWVAQGDP-UHFFFAOYSA-M
MW348.40 g/mol
LogP2.77
Rot. Bonds6

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

1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)benzene (PubChem CID 67110069) has the molecular formula C17H18NO5S- and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)benzene.

Molecular Properties

Compound Name1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)benzene
PubChem CID67110069
Molecular FormulaC17H18NO5S-
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Name1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)benzene
SMILESCC(C)C(C(=O)O)N(c1ccc(-c2ccc(O)cc2)cc1)S(=O)[O-]
InChIInChI=1S/C17H19NO5S/c1-11(2)16(17(20)21)18(24(22)23)14-7-3-12(4-8-14)13-5-9-15(19)10-6-13/h3-11,16,19H,1-2H3,(H,20,21)(H,22,23)/p-1
InChIKeyXZBHEMTWVAQGDP-UHFFFAOYSA-M
XLogP2.77
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)benzene?
The IUPAC name of 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)benzene (CID 67110069) is 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)benzene.
What is the SMILES notation for 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)benzene?
The canonical SMILES for 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)benzene is CC(C)C(C(=O)O)N(c1ccc(-c2ccc(O)cc2)cc1)S(=O)[O-].
What is the InChIKey of 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)benzene?
The InChIKey is XZBHEMTWVAQGDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19NO5S/c1-11(2)16(17(20)21)18(24(22)23)14-7-3-12(4-8-14)13-5-9-15(19)10-6-13/h3-11,16,19H,1-2H3,(H,20,21)(H,22,23)/p-1.
What are the key properties of 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)benzene?
1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)benzene has a molecular weight of 348.40 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)benzene is sourced from PubChem (CID 67110069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).