(2R)-3-(cyclohexylamino)-2-fluoropropane-1-sulfonic acid

C9H18FNO3S — CID 11528835

IUPAC(2R)-3-(cyclohexylamino)-2-fluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C[C@H](F)CNC1CCCCC1
InChIInChI=1S/C9H18FNO3S/c10-8(7-15(12,13)14)6-11-9-4-2-1-3-5-9/h8-9,11H,1-7H2,(H,12,13,14)/t8-/m1/s1
InChIKeyQJROVJUCDCPOPU-MRVPVSSYSA-N
MW239.31 g/mol
LogP1.13
Rot. Bonds5

About (2R)-3-(cyclohexylamino)-2-fluoropropane-1-sulfonic acid

(2R)-3-(cyclohexylamino)-2-fluoropropane-1-sulfonic acid (PubChem CID 11528835) has the molecular formula C9H18FNO3S and a molecular weight of 239.31 g/mol. Its IUPAC name is (2R)-3-(cyclohexylamino)-2-fluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name(2R)-3-(cyclohexylamino)-2-fluoropropane-1-sulfonic acid
PubChem CID11528835
Molecular FormulaC9H18FNO3S
Molecular Weight239.31 g/mol
Exact Mass239.10
IUPAC Name(2R)-3-(cyclohexylamino)-2-fluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C[C@H](F)CNC1CCCCC1
InChIInChI=1S/C9H18FNO3S/c10-8(7-15(12,13)14)6-11-9-4-2-1-3-5-9/h8-9,11H,1-7H2,(H,12,13,14)/t8-/m1/s1
InChIKeyQJROVJUCDCPOPU-MRVPVSSYSA-N
XLogP1.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Cyclohexylamino)-1-propanesulfonic acid
CID 70815
2-(Cyclohexylamino)ethanesulfonic acid
CID 66898
2-(Cyclohexylazaniumyl)ethanesulfonate
CID 3852474
Cyclohexyl-[2-(trihydroxy-lambda4-sulfanyl)ethyl]azanium
CID 78225627
4-(Cyclohexylamino)butane-1-sulfonic acid
CID 11207078
Ethanesulfonic acid, 2-(cyclohexylamino)-, sodium salt (1:1)
CID 23666805
Ethanethiol, 2-(cyclohexylamino)-, hydrogen sulfate (ester)
CID 210269
2-(Cyclohexylamino)-1-propanesulfonic acid
CID 19790457
Sodium 3-(cyclohexylamino)propane-1-sulfonate
CID 23666801
2-(Cyclohexylamino)ethanesulfinic acid
CID 42627234
Cyclohexylaminoethanesulfonic acid
CID 20446343
Cyclohexylaminopropane sulfonic acid
CID 20542553

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(cyclohexylamino)-2-fluoropropane-1-sulfonic acid?
The IUPAC name of (2R)-3-(cyclohexylamino)-2-fluoropropane-1-sulfonic acid (CID 11528835) is (2R)-3-(cyclohexylamino)-2-fluoropropane-1-sulfonic acid.
What is the SMILES notation for (2R)-3-(cyclohexylamino)-2-fluoropropane-1-sulfonic acid?
The canonical SMILES for (2R)-3-(cyclohexylamino)-2-fluoropropane-1-sulfonic acid is O=S(=O)(O)C[C@H](F)CNC1CCCCC1.
What is the InChIKey of (2R)-3-(cyclohexylamino)-2-fluoropropane-1-sulfonic acid?
The InChIKey is QJROVJUCDCPOPU-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H18FNO3S/c10-8(7-15(12,13)14)6-11-9-4-2-1-3-5-9/h8-9,11H,1-7H2,(H,12,13,14)/t8-/m1/s1.
What are the key properties of (2R)-3-(cyclohexylamino)-2-fluoropropane-1-sulfonic acid?
(2R)-3-(cyclohexylamino)-2-fluoropropane-1-sulfonic acid has a molecular weight of 239.31 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(cyclohexylamino)-2-fluoropropane-1-sulfonic acid is sourced from PubChem (CID 11528835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).