tert-butyl-[[(2R)-2-(2-chloro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium

C14H19ClF2N2O4S — CID 58304187

IUPACtert-butyl-[[(2R)-2-(2-chloro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@](C)(c1cc([N+](=O)[O-])ccc1Cl)C(F)(F)CO
InChIInChI=1S/C14H19ClF2N2O4S/c1-12(2,3)24(23)18-13(4,14(16,17)8-20)10-7-9(19(21)22)5-6-11(10)15/h5-7,18,20H,8H2,1-4H3/t13-,24?/m1/s1
InChIKeyBXJDPYNISHSCJL-SGZRZGDHSA-N
MW384.83 g/mol
LogP3.14
Rot. Bonds6

About tert-butyl-[[(2R)-2-(2-chloro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium

tert-butyl-[[(2R)-2-(2-chloro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium (PubChem CID 58304187) has the molecular formula C14H19ClF2N2O4S and a molecular weight of 384.83 g/mol. Its IUPAC name is tert-butyl-[[(2R)-2-(2-chloro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(2R)-2-(2-chloro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium
PubChem CID58304187
Molecular FormulaC14H19ClF2N2O4S
Molecular Weight384.83 g/mol
Exact Mass384.07
IUPAC Nametert-butyl-[[(2R)-2-(2-chloro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@](C)(c1cc([N+](=O)[O-])ccc1Cl)C(F)(F)CO
InChIInChI=1S/C14H19ClF2N2O4S/c1-12(2,3)24(23)18-13(4,14(16,17)8-20)10-7-9(19(21)22)5-6-11(10)15/h5-7,18,20H,8H2,1-4H3/t13-,24?/m1/s1
InChIKeyBXJDPYNISHSCJL-SGZRZGDHSA-N
XLogP3.14
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.83
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'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 tert-butyl-[[(2R)-2-(2-chloro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(2R)-2-(2-chloro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium (CID 58304187) is tert-butyl-[[(2R)-2-(2-chloro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(2R)-2-(2-chloro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(2R)-2-(2-chloro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@](C)(c1cc([N+](=O)[O-])ccc1Cl)C(F)(F)CO.
What is the InChIKey of tert-butyl-[[(2R)-2-(2-chloro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium?
The InChIKey is BXJDPYNISHSCJL-SGZRZGDHSA-N. The full InChI is InChI=1S/C14H19ClF2N2O4S/c1-12(2,3)24(23)18-13(4,14(16,17)8-20)10-7-9(19(21)22)5-6-11(10)15/h5-7,18,20H,8H2,1-4H3/t13-,24?/m1/s1.
What are the key properties of tert-butyl-[[(2R)-2-(2-chloro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium?
tert-butyl-[[(2R)-2-(2-chloro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium has a molecular weight of 384.83 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2R)-2-(2-chloro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium is sourced from PubChem (CID 58304187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).