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

C20H24FNO5S — CID 70951921

IUPAC(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol
SMILESCCCC[C@@H](CO)CS(=O)(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H24FNO5S/c1-2-3-5-16(13-23)14-28(26,27)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/t16-/m0/s1
InChIKeyHOUILTRKRWXASP-INIZCTEOSA-N
MW409.48 g/mol
LogP3.90
Rot. Bonds10

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

(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol (PubChem CID 70951921) has the molecular formula C20H24FNO5S and a molecular weight of 409.48 g/mol. Its IUPAC name is (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol
PubChem CID70951921
Molecular FormulaC20H24FNO5S
Molecular Weight409.48 g/mol
Exact Mass409.14
IUPAC Name(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol
SMILESCCCC[C@@H](CO)CS(=O)(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H24FNO5S/c1-2-3-5-16(13-23)14-28(26,27)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/t16-/m0/s1
InChIKeyHOUILTRKRWXASP-INIZCTEOSA-N
XLogP3.90
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-nitrophenyl)butan-1-ol
CID 101483658
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(3-nitrophenyl)butan-1-ol
CID 101483662
2-Butyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal
CID 11282672
(4R,5R)-3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11431195
3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 23154256
(5R)-3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 53941208
(3S,4S,5S)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 58460930
(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal
CID 58460932
(3R,4S,5S)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 58460934
(2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal
CID 58460945
(2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol
CID 58460946
(2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol
CID 58460954

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol?
The IUPAC name of (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol (CID 70951921) is (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol.
What is the SMILES notation for (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol?
The canonical SMILES for (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol is CCCC[C@@H](CO)CS(=O)(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol?
The InChIKey is HOUILTRKRWXASP-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24FNO5S/c1-2-3-5-16(13-23)14-28(26,27)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/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol?
(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol has a molecular weight of 409.48 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol is sourced from PubChem (CID 70951921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).