1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-2,5-difluoro-4-(4-hydroxyphenyl)benzene

C17H16F2NO5S- — CID 67110065

IUPAC1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-2,5-difluoro-4-(4-hydroxyphenyl)benzene
SMILESCC(C)C(C(=O)O)N(c1cc(F)c(-c2ccc(O)cc2)cc1F)S(=O)[O-]
InChIInChI=1S/C17H17F2NO5S/c1-9(2)16(17(22)23)20(26(24)25)15-8-13(18)12(7-14(15)19)10-3-5-11(21)6-4-10/h3-9,16,21H,1-2H3,(H,22,23)(H,24,25)/p-1
InChIKeyCZZSDKSEQZKQFB-UHFFFAOYSA-M
MW384.38 g/mol
LogP3.05
Rot. Bonds6

About 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-2,5-difluoro-4-(4-hydroxyphenyl)benzene

1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-2,5-difluoro-4-(4-hydroxyphenyl)benzene (PubChem CID 67110065) has the molecular formula C17H16F2NO5S- and a molecular weight of 384.38 g/mol. Its IUPAC name is 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-2,5-difluoro-4-(4-hydroxyphenyl)benzene.

Molecular Properties

Compound Name1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-2,5-difluoro-4-(4-hydroxyphenyl)benzene
PubChem CID67110065
Molecular FormulaC17H16F2NO5S-
Molecular Weight384.38 g/mol
Exact Mass384.07
IUPAC Name1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-2,5-difluoro-4-(4-hydroxyphenyl)benzene
SMILESCC(C)C(C(=O)O)N(c1cc(F)c(-c2ccc(O)cc2)cc1F)S(=O)[O-]
InChIInChI=1S/C17H17F2NO5S/c1-9(2)16(17(22)23)20(26(24)25)15-8-13(18)12(7-14(15)19)10-3-5-11(21)6-4-10/h3-9,16,21H,1-2H3,(H,22,23)(H,24,25)/p-1
InChIKeyCZZSDKSEQZKQFB-UHFFFAOYSA-M
XLogP3.05
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.05
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]-2,5-difluoro-4-(4-hydroxyphenyl)benzene?
The IUPAC name of 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-2,5-difluoro-4-(4-hydroxyphenyl)benzene (CID 67110065) is 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-2,5-difluoro-4-(4-hydroxyphenyl)benzene.
What is the SMILES notation for 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-2,5-difluoro-4-(4-hydroxyphenyl)benzene?
The canonical SMILES for 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-2,5-difluoro-4-(4-hydroxyphenyl)benzene is CC(C)C(C(=O)O)N(c1cc(F)c(-c2ccc(O)cc2)cc1F)S(=O)[O-].
What is the InChIKey of 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-2,5-difluoro-4-(4-hydroxyphenyl)benzene?
The InChIKey is CZZSDKSEQZKQFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17F2NO5S/c1-9(2)16(17(22)23)20(26(24)25)15-8-13(18)12(7-14(15)19)10-3-5-11(21)6-4-10/h3-9,16,21H,1-2H3,(H,22,23)(H,24,25)/p-1.
What are the key properties of 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-2,5-difluoro-4-(4-hydroxyphenyl)benzene?
1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-2,5-difluoro-4-(4-hydroxyphenyl)benzene has a molecular weight of 384.38 g/mol, XLogP of 3.05, 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]-2,5-difluoro-4-(4-hydroxyphenyl)benzene is sourced from PubChem (CID 67110065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).