[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]carbamic acid

C11H14FNO5S — CID 175773285

IUPAC[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]carbamic acid
SMILESCS(=O)(=O)c1ccc([C@H](O)C(CF)NC(=O)O)cc1
InChIInChI=1S/C11H14FNO5S/c1-19(17,18)8-4-2-7(3-5-8)10(14)9(6-12)13-11(15)16/h2-5,9-10,13-14H,6H2,1H3,(H,15,16)/t9?,10-/m0/s1
InChIKeyGTYORIMITCKMLE-AXDSSHIGSA-N
MW291.30 g/mol
LogP0.73
Rot. Bonds5

About [(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]carbamic acid

[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]carbamic acid (PubChem CID 175773285) has the molecular formula C11H14FNO5S and a molecular weight of 291.30 g/mol. Its IUPAC name is [(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]carbamic acid
PubChem CID175773285
Molecular FormulaC11H14FNO5S
Molecular Weight291.30 g/mol
Exact Mass291.06
IUPAC Name[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]carbamic acid
SMILESCS(=O)(=O)c1ccc([C@H](O)C(CF)NC(=O)O)cc1
InChIInChI=1S/C11H14FNO5S/c1-19(17,18)8-4-2-7(3-5-8)10(14)9(6-12)13-11(15)16/h2-5,9-10,13-14H,6H2,1H3,(H,15,16)/t9?,10-/m0/s1
InChIKeyGTYORIMITCKMLE-AXDSSHIGSA-N
XLogP0.73
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
CID 14597706
N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanethioamide
CID 19422981
N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-3-propan-2-yloxypropanamide
CID 19857342
N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-[hydroxy(dimethyl)silyl]butanamide
CID 123867459
(2S)-2-fluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-sulfamoylphenyl)propan-2-yl]propanamide
CID 25155085
N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-3-hydroxy-4-(hydroxymethyl)benzamide
CID 123188805
3-(3,4-dihydroxyphenyl)-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanamide
CID 123233229
(1R,2S)-3-fluoro-2-methyl-1-(4-methylsulfonylphenyl)propan-1-ol
CID 59667462
(2S)-2-amino-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
CID 69143338
(3R,4S)-3-amino-4-hydroxy-4-(4-methylsulfonylphenyl)butanoic acid
CID 171777382
(1R,2R)-2-(ethylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol;propane
CID 162082008
(2S,3R)-2-amino-3-hydroxy-3-(4-methylsulfonylphenyl)propanoic acid
CID 67747060

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]carbamic acid?
The IUPAC name of [(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]carbamic acid (CID 175773285) is [(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]carbamic acid.
What is the SMILES notation for [(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]carbamic acid?
The canonical SMILES for [(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]carbamic acid is CS(=O)(=O)c1ccc([C@H](O)C(CF)NC(=O)O)cc1.
What is the InChIKey of [(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]carbamic acid?
The InChIKey is GTYORIMITCKMLE-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H14FNO5S/c1-19(17,18)8-4-2-7(3-5-8)10(14)9(6-12)13-11(15)16/h2-5,9-10,13-14H,6H2,1H3,(H,15,16)/t9?,10-/m0/s1.
What are the key properties of [(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]carbamic acid?
[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]carbamic acid has a molecular weight of 291.30 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]carbamic acid is sourced from PubChem (CID 175773285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).