2-(4,4-difluorocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutane-1-sulfonic acid

C16H29F2NO8S2 — CID 87302847

IUPAC2-(4,4-difluorocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutane-1-sulfonic acid
SMILESCC(C)(C)OC(=O)NC(COS(C)(=O)=O)C(CS(=O)(=O)O)C1CCC(F)(F)CC1
InChIInChI=1S/C16H29F2NO8S2/c1-15(2,3)27-14(20)19-13(9-26-28(4,21)22)12(10-29(23,24)25)11-5-7-16(17,18)8-6-11/h11-13H,5-10H2,1-4H3,(H,19,20)(H,23,24,25)
InChIKeyRQZCJKQJXSXFNF-UHFFFAOYSA-N
MW465.54 g/mol
LogP2.19
Rot. Bonds8

About 2-(4,4-difluorocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutane-1-sulfonic acid

2-(4,4-difluorocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutane-1-sulfonic acid (PubChem CID 87302847) has the molecular formula C16H29F2NO8S2 and a molecular weight of 465.54 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutane-1-sulfonic acid.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutane-1-sulfonic acid
PubChem CID87302847
Molecular FormulaC16H29F2NO8S2
Molecular Weight465.54 g/mol
Exact Mass465.13
IUPAC Name2-(4,4-difluorocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutane-1-sulfonic acid
SMILESCC(C)(C)OC(=O)NC(COS(C)(=O)=O)C(CS(=O)(=O)O)C1CCC(F)(F)CC1
InChIInChI=1S/C16H29F2NO8S2/c1-15(2,3)27-14(20)19-13(9-26-28(4,21)22)12(10-29(23,24)25)11-5-7-16(17,18)8-6-11/h11-13H,5-10H2,1-4H3,(H,19,20)(H,23,24,25)
InChIKeyRQZCJKQJXSXFNF-UHFFFAOYSA-N
XLogP2.19
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(4,4-difluorocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 87303273
tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-hydroxyethyl]carbamate
CID 131744619
[(2S)-3-(1-fluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 86639447
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 10753379
tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-iodo-2-oxopropyl]carbamate
CID 175397089
[(4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate
CID 142531974
methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59382883
tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-methoxybut-3-en-2-yl]carbamate
CID 143487086
[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate
CID 14590834
(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid
CID 12872547
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl] methanesulfonate
CID 85120556
4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl methanesulfonate
CID 86612321

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutane-1-sulfonic acid?
The IUPAC name of 2-(4,4-difluorocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutane-1-sulfonic acid (CID 87302847) is 2-(4,4-difluorocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutane-1-sulfonic acid.
What is the SMILES notation for 2-(4,4-difluorocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutane-1-sulfonic acid?
The canonical SMILES for 2-(4,4-difluorocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutane-1-sulfonic acid is CC(C)(C)OC(=O)NC(COS(C)(=O)=O)C(CS(=O)(=O)O)C1CCC(F)(F)CC1.
What is the InChIKey of 2-(4,4-difluorocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutane-1-sulfonic acid?
The InChIKey is RQZCJKQJXSXFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F2NO8S2/c1-15(2,3)27-14(20)19-13(9-26-28(4,21)22)12(10-29(23,24)25)11-5-7-16(17,18)8-6-11/h11-13H,5-10H2,1-4H3,(H,19,20)(H,23,24,25).
What are the key properties of 2-(4,4-difluorocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutane-1-sulfonic acid?
2-(4,4-difluorocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutane-1-sulfonic acid has a molecular weight of 465.54 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutane-1-sulfonic acid is sourced from PubChem (CID 87302847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).