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

C17H17FNO5S- — CID 67110073

IUPAC1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-2-fluoro-4-(4-hydroxyphenyl)benzene
SMILESCC(C)C(C(=O)O)N(c1ccc(-c2ccc(O)cc2)cc1F)S(=O)[O-]
InChIInChI=1S/C17H18FNO5S/c1-10(2)16(17(21)22)19(25(23)24)15-8-5-12(9-14(15)18)11-3-6-13(20)7-4-11/h3-10,16,20H,1-2H3,(H,21,22)(H,23,24)/p-1
InChIKeyPJPWVDCNJSSYKI-UHFFFAOYSA-M
MW366.39 g/mol
LogP2.91
Rot. Bonds6

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

1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-2-fluoro-4-(4-hydroxyphenyl)benzene (PubChem CID 67110073) has the molecular formula C17H17FNO5S- and a molecular weight of 366.39 g/mol. Its IUPAC name is 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-2-fluoro-4-(4-hydroxyphenyl)benzene.

Molecular Properties

Compound Name1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-2-fluoro-4-(4-hydroxyphenyl)benzene
PubChem CID67110073
Molecular FormulaC17H17FNO5S-
Molecular Weight366.39 g/mol
Exact Mass366.08
IUPAC Name1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-2-fluoro-4-(4-hydroxyphenyl)benzene
SMILESCC(C)C(C(=O)O)N(c1ccc(-c2ccc(O)cc2)cc1F)S(=O)[O-]
InChIInChI=1S/C17H18FNO5S/c1-10(2)16(17(21)22)19(25(23)24)15-8-5-12(9-14(15)18)11-3-6-13(20)7-4-11/h3-10,16,20H,1-2H3,(H,21,22)(H,23,24)/p-1
InChIKeyPJPWVDCNJSSYKI-UHFFFAOYSA-M
XLogP2.91
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.91
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]-2-fluoro-4-(4-hydroxyphenyl)benzene?
The IUPAC name of 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-2-fluoro-4-(4-hydroxyphenyl)benzene (CID 67110073) is 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-2-fluoro-4-(4-hydroxyphenyl)benzene.
What is the SMILES notation for 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-2-fluoro-4-(4-hydroxyphenyl)benzene?
The canonical SMILES for 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-2-fluoro-4-(4-hydroxyphenyl)benzene is CC(C)C(C(=O)O)N(c1ccc(-c2ccc(O)cc2)cc1F)S(=O)[O-].
What is the InChIKey of 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-2-fluoro-4-(4-hydroxyphenyl)benzene?
The InChIKey is PJPWVDCNJSSYKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18FNO5S/c1-10(2)16(17(21)22)19(25(23)24)15-8-5-12(9-14(15)18)11-3-6-13(20)7-4-11/h3-10,16,20H,1-2H3,(H,21,22)(H,23,24)/p-1.
What are the key properties of 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-2-fluoro-4-(4-hydroxyphenyl)benzene?
1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-2-fluoro-4-(4-hydroxyphenyl)benzene has a molecular weight of 366.39 g/mol, XLogP of 2.91, 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]-2-fluoro-4-(4-hydroxyphenyl)benzene is sourced from PubChem (CID 67110073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).