3-(cyclohexylamino)-2-(4-fluorobenzoyl)oxypropane-1-sulfonate

C16H21FNO5S- — CID 153294160

IUPAC3-(cyclohexylamino)-2-(4-fluorobenzoyl)oxypropane-1-sulfonate
SMILESO=C(OC(CNC1CCCCC1)CS(=O)(=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C16H22FNO5S/c17-13-8-6-12(7-9-13)16(19)23-15(11-24(20,21)22)10-18-14-4-2-1-3-5-14/h6-9,14-15,18H,1-5,10-11H2,(H,20,21,22)/p-1
InChIKeyRNPHNPCPJVLRLU-UHFFFAOYSA-M
MW358.41 g/mol
LogP1.82
Rot. Bonds7

About 3-(cyclohexylamino)-2-(4-fluorobenzoyl)oxypropane-1-sulfonate

3-(cyclohexylamino)-2-(4-fluorobenzoyl)oxypropane-1-sulfonate (PubChem CID 153294160) has the molecular formula C16H21FNO5S- and a molecular weight of 358.41 g/mol. Its IUPAC name is 3-(cyclohexylamino)-2-(4-fluorobenzoyl)oxypropane-1-sulfonate.

Molecular Properties

Compound Name3-(cyclohexylamino)-2-(4-fluorobenzoyl)oxypropane-1-sulfonate
PubChem CID153294160
Molecular FormulaC16H21FNO5S-
Molecular Weight358.41 g/mol
Exact Mass358.11
IUPAC Name3-(cyclohexylamino)-2-(4-fluorobenzoyl)oxypropane-1-sulfonate
SMILESO=C(OC(CNC1CCCCC1)CS(=O)(=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C16H22FNO5S/c17-13-8-6-12(7-9-13)16(19)23-15(11-24(20,21)22)10-18-14-4-2-1-3-5-14/h6-9,14-15,18H,1-5,10-11H2,(H,20,21,22)/p-1
InChIKeyRNPHNPCPJVLRLU-UHFFFAOYSA-M
XLogP1.82
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-2-(4-fluorobenzoyl)oxypropane-1-sulfonate?
The IUPAC name of 3-(cyclohexylamino)-2-(4-fluorobenzoyl)oxypropane-1-sulfonate (CID 153294160) is 3-(cyclohexylamino)-2-(4-fluorobenzoyl)oxypropane-1-sulfonate.
What is the SMILES notation for 3-(cyclohexylamino)-2-(4-fluorobenzoyl)oxypropane-1-sulfonate?
The canonical SMILES for 3-(cyclohexylamino)-2-(4-fluorobenzoyl)oxypropane-1-sulfonate is O=C(OC(CNC1CCCCC1)CS(=O)(=O)[O-])c1ccc(F)cc1.
What is the InChIKey of 3-(cyclohexylamino)-2-(4-fluorobenzoyl)oxypropane-1-sulfonate?
The InChIKey is RNPHNPCPJVLRLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22FNO5S/c17-13-8-6-12(7-9-13)16(19)23-15(11-24(20,21)22)10-18-14-4-2-1-3-5-14/h6-9,14-15,18H,1-5,10-11H2,(H,20,21,22)/p-1.
What are the key properties of 3-(cyclohexylamino)-2-(4-fluorobenzoyl)oxypropane-1-sulfonate?
3-(cyclohexylamino)-2-(4-fluorobenzoyl)oxypropane-1-sulfonate has a molecular weight of 358.41 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-2-(4-fluorobenzoyl)oxypropane-1-sulfonate is sourced from PubChem (CID 153294160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).