1-fluoro-3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid

C11H18FNO3S — CID 141149027

IUPAC1-fluoro-3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid
SMILESCC1(CNCCC(F)S(=O)(=O)O)C=CC=CC1
InChIInChI=1S/C11H18FNO3S/c1-11(6-3-2-4-7-11)9-13-8-5-10(12)17(14,15)16/h2-4,6,10,13H,5,7-9H2,1H3,(H,14,15,16)
InChIKeyBWTMJFQFVQGQCX-UHFFFAOYSA-N
MW263.33 g/mol
LogP1.67
Rot. Bonds6

About 1-fluoro-3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid

1-fluoro-3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid (PubChem CID 141149027) has the molecular formula C11H18FNO3S and a molecular weight of 263.33 g/mol. Its IUPAC name is 1-fluoro-3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name1-fluoro-3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid
PubChem CID141149027
Molecular FormulaC11H18FNO3S
Molecular Weight263.33 g/mol
Exact Mass263.10
IUPAC Name1-fluoro-3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid
SMILESCC1(CNCCC(F)S(=O)(=O)O)C=CC=CC1
InChIInChI=1S/C11H18FNO3S/c1-11(6-3-2-4-7-11)9-13-8-5-10(12)17(14,15)16/h2-4,6,10,13H,5,7-9H2,1H3,(H,14,15,16)
InChIKeyBWTMJFQFVQGQCX-UHFFFAOYSA-N
XLogP1.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]propane-1-sulfinic acid
CID 141149021
1-[(1-Methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfinic acid
CID 141149018
3-[(1-Methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid
CID 141149019
1-[(1-Methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid
CID 141149035
3-(Cyclohexa-1,5-dien-1-ylmethylamino)propane-1-sulfonic acid
CID 142775027

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid?
The IUPAC name of 1-fluoro-3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid (CID 141149027) is 1-fluoro-3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid.
What is the SMILES notation for 1-fluoro-3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid?
The canonical SMILES for 1-fluoro-3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid is CC1(CNCCC(F)S(=O)(=O)O)C=CC=CC1.
What is the InChIKey of 1-fluoro-3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid?
The InChIKey is BWTMJFQFVQGQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FNO3S/c1-11(6-3-2-4-7-11)9-13-8-5-10(12)17(14,15)16/h2-4,6,10,13H,5,7-9H2,1H3,(H,14,15,16).
What are the key properties of 1-fluoro-3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid?
1-fluoro-3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid has a molecular weight of 263.33 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid is sourced from PubChem (CID 141149027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).