(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(3-nitrophenyl)butan-1-ol

C22H20FNO7S2 — CID 101483662

IUPAC(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(3-nitrophenyl)butan-1-ol
SMILESO=[N+]([O-])c1cccc([C@H](CCO)C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C22H20FNO7S2/c23-22(32(28,29)19-10-3-1-4-11-19,33(30,31)20-12-5-2-6-13-20)21(14-15-25)17-8-7-9-18(16-17)24(26)27/h1-13,16,21,25H,14-15H2/t21-/m0/s1
InChIKeyBZKVCFOHSZZJOX-NRFANRHFSA-N
MW493.53 g/mol
LogP3.63
Rot. Bonds9

About (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(3-nitrophenyl)butan-1-ol

(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(3-nitrophenyl)butan-1-ol (PubChem CID 101483662) has the molecular formula C22H20FNO7S2 and a molecular weight of 493.53 g/mol. Its IUPAC name is (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(3-nitrophenyl)butan-1-ol.

Molecular Properties

Compound Name(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(3-nitrophenyl)butan-1-ol
PubChem CID101483662
Molecular FormulaC22H20FNO7S2
Molecular Weight493.53 g/mol
Exact Mass493.07
IUPAC Name(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(3-nitrophenyl)butan-1-ol
SMILESO=[N+]([O-])c1cccc([C@H](CCO)C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C22H20FNO7S2/c23-22(32(28,29)19-10-3-1-4-11-19,33(30,31)20-12-5-2-6-13-20)21(14-15-25)17-8-7-9-18(16-17)24(26)27/h1-13,16,21,25H,14-15H2/t21-/m0/s1
InChIKeyBZKVCFOHSZZJOX-NRFANRHFSA-N
XLogP3.63
TPSA131.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(3-nitrophenyl)butan-1-ol?
The IUPAC name of (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(3-nitrophenyl)butan-1-ol (CID 101483662) is (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(3-nitrophenyl)butan-1-ol.
What is the SMILES notation for (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(3-nitrophenyl)butan-1-ol?
The canonical SMILES for (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(3-nitrophenyl)butan-1-ol is O=[N+]([O-])c1cccc([C@H](CCO)C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(3-nitrophenyl)butan-1-ol?
The InChIKey is BZKVCFOHSZZJOX-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20FNO7S2/c23-22(32(28,29)19-10-3-1-4-11-19,33(30,31)20-12-5-2-6-13-20)21(14-15-25)17-8-7-9-18(16-17)24(26)27/h1-13,16,21,25H,14-15H2/t21-/m0/s1.
What are the key properties of (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(3-nitrophenyl)butan-1-ol?
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(3-nitrophenyl)butan-1-ol has a molecular weight of 493.53 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(3-nitrophenyl)butan-1-ol is sourced from PubChem (CID 101483662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).