1-fluoro-3-methyl-5-[(sulfinatoamino)methyl]benzene

C8H9FNO2S- — CID 118932822

IUPAC1-fluoro-3-methyl-5-[(sulfinatoamino)methyl]benzene
SMILESCc1cc(F)cc(CNS(=O)[O-])c1
InChIInChI=1S/C8H10FNO2S/c1-6-2-7(4-8(9)3-6)5-10-13(11)12/h2-4,10H,5H2,1H3,(H,11,12)/p-1
InChIKeyYHCKSYBABHZNNW-UHFFFAOYSA-M
MW202.23 g/mol
LogP1.02
Rot. Bonds3

About 1-fluoro-3-methyl-5-[(sulfinatoamino)methyl]benzene

1-fluoro-3-methyl-5-[(sulfinatoamino)methyl]benzene (PubChem CID 118932822) has the molecular formula C8H9FNO2S- and a molecular weight of 202.23 g/mol. Its IUPAC name is 1-fluoro-3-methyl-5-[(sulfinatoamino)methyl]benzene.

Molecular Properties

Compound Name1-fluoro-3-methyl-5-[(sulfinatoamino)methyl]benzene
PubChem CID118932822
Molecular FormulaC8H9FNO2S-
Molecular Weight202.23 g/mol
Exact Mass202.03
IUPAC Name1-fluoro-3-methyl-5-[(sulfinatoamino)methyl]benzene
SMILESCc1cc(F)cc(CNS(=O)[O-])c1
InChIInChI=1S/C8H10FNO2S/c1-6-2-7(4-8(9)3-6)5-10-13(11)12/h2-4,10H,5H2,1H3,(H,11,12)/p-1
InChIKeyYHCKSYBABHZNNW-UHFFFAOYSA-M
XLogP1.02
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-fluoro-3-methyl-5-[(sulfinatoamino)methyl]benzene?
The IUPAC name of 1-fluoro-3-methyl-5-[(sulfinatoamino)methyl]benzene (CID 118932822) is 1-fluoro-3-methyl-5-[(sulfinatoamino)methyl]benzene.
What is the SMILES notation for 1-fluoro-3-methyl-5-[(sulfinatoamino)methyl]benzene?
The canonical SMILES for 1-fluoro-3-methyl-5-[(sulfinatoamino)methyl]benzene is Cc1cc(F)cc(CNS(=O)[O-])c1.
What is the InChIKey of 1-fluoro-3-methyl-5-[(sulfinatoamino)methyl]benzene?
The InChIKey is YHCKSYBABHZNNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10FNO2S/c1-6-2-7(4-8(9)3-6)5-10-13(11)12/h2-4,10H,5H2,1H3,(H,11,12)/p-1.
What are the key properties of 1-fluoro-3-methyl-5-[(sulfinatoamino)methyl]benzene?
1-fluoro-3-methyl-5-[(sulfinatoamino)methyl]benzene has a molecular weight of 202.23 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-methyl-5-[(sulfinatoamino)methyl]benzene is sourced from PubChem (CID 118932822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).