2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]butan-1-ol

C18H20FNO4S — CID 134186997

IUPAC2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]butan-1-ol
SMILESCCC(CO)CS(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H20FNO4S/c1-2-13(11-21)12-25(24)18-7-6-16(19)10-15(18)8-14-4-3-5-17(9-14)20(22)23/h3-7,9-10,13,21H,2,8,11-12H2,1H3
InChIKeyBYVRGIKVSWKQKY-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.45
Rot. Bonds8

About 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]butan-1-ol

2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]butan-1-ol (PubChem CID 134186997) has the molecular formula C18H20FNO4S and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]butan-1-ol.

Molecular Properties

Compound Name2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]butan-1-ol
PubChem CID134186997
Molecular FormulaC18H20FNO4S
Molecular Weight365.43 g/mol
Exact Mass365.11
IUPAC Name2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]butan-1-ol
SMILESCCC(CO)CS(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H20FNO4S/c1-2-13(11-21)12-25(24)18-7-6-16(19)10-15(18)8-14-4-3-5-17(9-14)20(22)23/h3-7,9-10,13,21H,2,8,11-12H2,1H3
InChIKeyBYVRGIKVSWKQKY-UHFFFAOYSA-N
XLogP3.45
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.45
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 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]butan-1-ol?
The IUPAC name of 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]butan-1-ol (CID 134186997) is 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]butan-1-ol.
What is the SMILES notation for 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]butan-1-ol?
The canonical SMILES for 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]butan-1-ol is CCC(CO)CS(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]butan-1-ol?
The InChIKey is BYVRGIKVSWKQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO4S/c1-2-13(11-21)12-25(24)18-7-6-16(19)10-15(18)8-14-4-3-5-17(9-14)20(22)23/h3-7,9-10,13,21H,2,8,11-12H2,1H3.
What are the key properties of 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]butan-1-ol?
2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]butan-1-ol has a molecular weight of 365.43 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]butan-1-ol is sourced from PubChem (CID 134186997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).