(1S,3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methyl-1-phenylbutan-1-ol

C21H26FNO4S — CID 58562962

IUPAC(1S,3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methyl-1-phenylbutan-1-ol
SMILESCC(C)(C)[S@@](=O)C[C@@](C)(C[C@H](O)c1ccccc1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C21H26FNO4S/c1-20(2,3)28(27)14-21(4,13-19(24)15-8-6-5-7-9-15)17-12-16(23(25)26)10-11-18(17)22/h5-12,19,24H,13-14H2,1-4H3/t19-,21+,28-/m0/s1
InChIKeyHUBPJFHYRNTZLM-AXTPWFNZSA-N
MW407.51 g/mol
LogP4.66
Rot. Bonds7

About (1S,3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methyl-1-phenylbutan-1-ol

(1S,3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methyl-1-phenylbutan-1-ol (PubChem CID 58562962) has the molecular formula C21H26FNO4S and a molecular weight of 407.51 g/mol. Its IUPAC name is (1S,3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methyl-1-phenylbutan-1-ol.

Molecular Properties

Compound Name(1S,3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methyl-1-phenylbutan-1-ol
PubChem CID58562962
Molecular FormulaC21H26FNO4S
Molecular Weight407.51 g/mol
Exact Mass407.16
IUPAC Name(1S,3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methyl-1-phenylbutan-1-ol
SMILESCC(C)(C)[S@@](=O)C[C@@](C)(C[C@H](O)c1ccccc1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C21H26FNO4S/c1-20(2,3)28(27)14-21(4,13-19(24)15-8-6-5-7-9-15)17-12-16(23(25)26)10-11-18(17)22/h5-12,19,24H,13-14H2,1-4H3/t19-,21+,28-/m0/s1
InChIKeyHUBPJFHYRNTZLM-AXTPWFNZSA-N
XLogP4.66
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1S,3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methyl-1-phenylbutan-1-ol?
The IUPAC name of (1S,3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methyl-1-phenylbutan-1-ol (CID 58562962) is (1S,3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methyl-1-phenylbutan-1-ol.
What is the SMILES notation for (1S,3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methyl-1-phenylbutan-1-ol?
The canonical SMILES for (1S,3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methyl-1-phenylbutan-1-ol is CC(C)(C)[S@@](=O)C[C@@](C)(C[C@H](O)c1ccccc1)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of (1S,3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methyl-1-phenylbutan-1-ol?
The InChIKey is HUBPJFHYRNTZLM-AXTPWFNZSA-N. The full InChI is InChI=1S/C21H26FNO4S/c1-20(2,3)28(27)14-21(4,13-19(24)15-8-6-5-7-9-15)17-12-16(23(25)26)10-11-18(17)22/h5-12,19,24H,13-14H2,1-4H3/t19-,21+,28-/m0/s1.
What are the key properties of (1S,3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methyl-1-phenylbutan-1-ol?
(1S,3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methyl-1-phenylbutan-1-ol has a molecular weight of 407.51 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methyl-1-phenylbutan-1-ol is sourced from PubChem (CID 58562962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).