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

C20H24FNO4S — CID 134186943

IUPAC2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexan-1-ol
SMILESCCCCC(CO)CS(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H24FNO4S/c1-2-3-5-16(13-23)14-27(26)20-9-8-18(21)12-17(20)10-15-6-4-7-19(11-15)22(24)25/h4,6-9,11-12,16,23H,2-3,5,10,13-14H2,1H3
InChIKeyXRTYLAZSBJZAMI-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.23
Rot. Bonds10

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

2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexan-1-ol (PubChem CID 134186943) has the molecular formula C20H24FNO4S and a molecular weight of 393.48 g/mol. Its IUPAC name is 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexan-1-ol.

Molecular Properties

Compound Name2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexan-1-ol
PubChem CID134186943
Molecular FormulaC20H24FNO4S
Molecular Weight393.48 g/mol
Exact Mass393.14
IUPAC Name2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexan-1-ol
SMILESCCCCC(CO)CS(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H24FNO4S/c1-2-3-5-16(13-23)14-27(26)20-9-8-18(21)12-17(20)10-15-6-4-7-19(11-15)22(24)25/h4,6-9,11-12,16,23H,2-3,5,10,13-14H2,1H3
InChIKeyXRTYLAZSBJZAMI-UHFFFAOYSA-N
XLogP4.23
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.23
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'}

Analyze 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexan-1-ol?
The IUPAC name of 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexan-1-ol (CID 134186943) is 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexan-1-ol.
What is the SMILES notation for 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexan-1-ol?
The canonical SMILES for 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexan-1-ol is CCCCC(CO)CS(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexan-1-ol?
The InChIKey is XRTYLAZSBJZAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO4S/c1-2-3-5-16(13-23)14-27(26)20-9-8-18(21)12-17(20)10-15-6-4-7-19(11-15)22(24)25/h4,6-9,11-12,16,23H,2-3,5,10,13-14H2,1H3.
What are the key properties of 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexan-1-ol?
2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexan-1-ol has a molecular weight of 393.48 g/mol, XLogP of 4.23, 10 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]hexan-1-ol is sourced from PubChem (CID 134186943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).