1,1,3,3,3-pentafluoro-2-(phenylcarbamoyloxy)propane-1-sulfonic acid

C10H8F5NO5S — CID 129070483

IUPAC1,1,3,3,3-pentafluoro-2-(phenylcarbamoyloxy)propane-1-sulfonic acid
SMILESO=C(Nc1ccccc1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H8F5NO5S/c11-9(12,13)7(10(14,15)22(18,19)20)21-8(17)16-6-4-2-1-3-5-6/h1-5,7H,(H,16,17)(H,18,19,20)
InChIKeyPSUFQVHVPBLGSU-UHFFFAOYSA-N
MW349.23 g/mol
LogP2.65
Rot. Bonds4

About 1,1,3,3,3-pentafluoro-2-(phenylcarbamoyloxy)propane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-(phenylcarbamoyloxy)propane-1-sulfonic acid (PubChem CID 129070483) has the molecular formula C10H8F5NO5S and a molecular weight of 349.23 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(phenylcarbamoyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(phenylcarbamoyloxy)propane-1-sulfonic acid
PubChem CID129070483
Molecular FormulaC10H8F5NO5S
Molecular Weight349.23 g/mol
Exact Mass349.00
IUPAC Name1,1,3,3,3-pentafluoro-2-(phenylcarbamoyloxy)propane-1-sulfonic acid
SMILESO=C(Nc1ccccc1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H8F5NO5S/c11-9(12,13)7(10(14,15)22(18,19)20)21-8(17)16-6-4-2-1-3-5-6/h1-5,7H,(H,16,17)(H,18,19,20)
InChIKeyPSUFQVHVPBLGSU-UHFFFAOYSA-N
XLogP2.65
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoropropan-2-yl N-phenylcarbamate
CID 134123596
1,1,3,3,3-pentafluoro-2-(1-phenylethenoxy)propane-1-sulfonic acid
CID 89304396
2,3-bis(phenylcarbamoyloxy)butanedioic acid
CID 19011134
(2S)-2-(phenylcarbamoyloxy)-4-(trifluoromethyl)hexanoic acid
CID 162565621
1,1,3,3,3-pentafluoro-2-(4-fluorobenzoyl)oxypropane-1-sulfonic acid
CID 129070728
2-(4-chlorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070567
1,1,3,3,3-pentafluoro-2-[2-[(4-iodophenyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 164728242
2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 176635040
chlorosulfonyl N-phenylcarbamate
CID 174941251
2-(1-adamantylcarbamoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070515
2-(9H-carbazole-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070750
(Z)-2-dimethoxyphosphoryl-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-hydroxy-N-phenylprop-2-enamide
CID 23628806

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-(phenylcarbamoyloxy)propane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(phenylcarbamoyloxy)propane-1-sulfonic acid (CID 129070483) is 1,1,3,3,3-pentafluoro-2-(phenylcarbamoyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(phenylcarbamoyloxy)propane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(phenylcarbamoyloxy)propane-1-sulfonic acid is O=C(Nc1ccccc1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(phenylcarbamoyloxy)propane-1-sulfonic acid?
The InChIKey is PSUFQVHVPBLGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F5NO5S/c11-9(12,13)7(10(14,15)22(18,19)20)21-8(17)16-6-4-2-1-3-5-6/h1-5,7H,(H,16,17)(H,18,19,20).
What are the key properties of 1,1,3,3,3-pentafluoro-2-(phenylcarbamoyloxy)propane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-(phenylcarbamoyloxy)propane-1-sulfonic acid has a molecular weight of 349.23 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(phenylcarbamoyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 129070483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).