3-[6-(carboxyamino)hexylcarbamoyloxy]-1,1,2-trifluoropropane-1-sulfonate

C11H18F3N2O7S- — CID 58422428

IUPAC3-[6-(carboxyamino)hexylcarbamoyloxy]-1,1,2-trifluoropropane-1-sulfonate
SMILESO=C(O)NCCCCCCNC(=O)OCC(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C11H19F3N2O7S/c12-8(11(13,14)24(20,21)22)7-23-10(19)16-6-4-2-1-3-5-15-9(17)18/h8,15H,1-7H2,(H,16,19)(H,17,18)(H,20,21,22)/p-1
InChIKeyMHIZDGTZNGZRLC-UHFFFAOYSA-M
MW379.33 g/mol
LogP1.02
Rot. Bonds11

About 3-[6-(carboxyamino)hexylcarbamoyloxy]-1,1,2-trifluoropropane-1-sulfonate

3-[6-(carboxyamino)hexylcarbamoyloxy]-1,1,2-trifluoropropane-1-sulfonate (PubChem CID 58422428) has the molecular formula C11H18F3N2O7S- and a molecular weight of 379.33 g/mol. Its IUPAC name is 3-[6-(carboxyamino)hexylcarbamoyloxy]-1,1,2-trifluoropropane-1-sulfonate.

Molecular Properties

Compound Name3-[6-(carboxyamino)hexylcarbamoyloxy]-1,1,2-trifluoropropane-1-sulfonate
PubChem CID58422428
Molecular FormulaC11H18F3N2O7S-
Molecular Weight379.33 g/mol
Exact Mass379.08
IUPAC Name3-[6-(carboxyamino)hexylcarbamoyloxy]-1,1,2-trifluoropropane-1-sulfonate
SMILESO=C(O)NCCCCCCNC(=O)OCC(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C11H19F3N2O7S/c12-8(11(13,14)24(20,21)22)7-23-10(19)16-6-4-2-1-3-5-15-9(17)18/h8,15H,1-7H2,(H,16,19)(H,17,18)(H,20,21,22)/p-1
InChIKeyMHIZDGTZNGZRLC-UHFFFAOYSA-M
XLogP1.02
TPSA144.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-methylpropyl N-[6-(2-methylpropoxycarbonylamino)hexyl]carbamate
CID 91749295
7-(butoxycarbonylamino)heptylcarbamic acid
CID 139823149
2,2,3,4,4,4-hexafluorobutyl N-hexylcarbamate
CID 88898261
4-(methoxycarbonylamino)butylcarbamic acid
CID 139823188
2,2,2-trifluoroethyl N-(6-hydroxyhexyl)carbamate
CID 103918683
5-(methylsulfamoyl)pentylcarbamic acid
CID 87271988
3-[2-[2-[3-(carboxyamino)propoxycarbonylamino]ethoxy]ethylcarbamoyloxy]propylcarbamic acid
CID 19751998
3-(propoxycarbonylamino)propylcarbamic acid
CID 139823184
ethyl N-(4,4,4-trifluorobutyl)carbamate
CID 79039127
2-amino-5-[6-[(4-amino-4-carboxy-5,5-difluoropentyl)carbamoyloxy]hexoxycarbonylamino]-2-(difluoromethyl)pentanoic acid
CID 11261139
5-(carbamothioylamino)pentylcarbamic acid
CID 23442541
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631

Frequently Asked Questions

What is the IUPAC name of 3-[6-(carboxyamino)hexylcarbamoyloxy]-1,1,2-trifluoropropane-1-sulfonate?
The IUPAC name of 3-[6-(carboxyamino)hexylcarbamoyloxy]-1,1,2-trifluoropropane-1-sulfonate (CID 58422428) is 3-[6-(carboxyamino)hexylcarbamoyloxy]-1,1,2-trifluoropropane-1-sulfonate.
What is the SMILES notation for 3-[6-(carboxyamino)hexylcarbamoyloxy]-1,1,2-trifluoropropane-1-sulfonate?
The canonical SMILES for 3-[6-(carboxyamino)hexylcarbamoyloxy]-1,1,2-trifluoropropane-1-sulfonate is O=C(O)NCCCCCCNC(=O)OCC(F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 3-[6-(carboxyamino)hexylcarbamoyloxy]-1,1,2-trifluoropropane-1-sulfonate?
The InChIKey is MHIZDGTZNGZRLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H19F3N2O7S/c12-8(11(13,14)24(20,21)22)7-23-10(19)16-6-4-2-1-3-5-15-9(17)18/h8,15H,1-7H2,(H,16,19)(H,17,18)(H,20,21,22)/p-1.
What are the key properties of 3-[6-(carboxyamino)hexylcarbamoyloxy]-1,1,2-trifluoropropane-1-sulfonate?
3-[6-(carboxyamino)hexylcarbamoyloxy]-1,1,2-trifluoropropane-1-sulfonate has a molecular weight of 379.33 g/mol, XLogP of 1.02, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(carboxyamino)hexylcarbamoyloxy]-1,1,2-trifluoropropane-1-sulfonate is sourced from PubChem (CID 58422428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).