(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol

C22H28FNO4S — CID 88893714

IUPAC(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol
SMILESCCCC[C@](CC)(CO)CS(=O)(=O)c1ccc(F)cc1Cc1cccc(N=O)c1
InChIInChI=1S/C22H28FNO4S/c1-3-5-11-22(4-2,15-25)16-29(27,28)21-10-9-19(23)14-18(21)12-17-7-6-8-20(13-17)24-26/h6-10,13-14,25H,3-5,11-12,15-16H2,1-2H3/t22-/m1/s1
InChIKeyPPBQOMLDDLHFGM-JOCHJYFZSA-N
MW421.53 g/mol
LogP5.17
Rot. Bonds11

About (2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol

(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol (PubChem CID 88893714) has the molecular formula C22H28FNO4S and a molecular weight of 421.53 g/mol. Its IUPAC name is (2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol.

Molecular Properties

Compound Name(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol
PubChem CID88893714
Molecular FormulaC22H28FNO4S
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC Name(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol
SMILESCCCC[C@](CC)(CO)CS(=O)(=O)c1ccc(F)cc1Cc1cccc(N=O)c1
InChIInChI=1S/C22H28FNO4S/c1-3-5-11-22(4-2,15-25)16-29(27,28)21-10-9-19(23)14-18(21)12-17-7-6-8-20(13-17)24-26/h6-10,13-14,25H,3-5,11-12,15-16H2,1-2H3/t22-/m1/s1
InChIKeyPPBQOMLDDLHFGM-JOCHJYFZSA-N
XLogP5.17
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.53
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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,4R,5R)-5-(3-aminophenyl)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 58460929
(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 (2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol?
The IUPAC name of (2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol (CID 88893714) is (2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol.
What is the SMILES notation for (2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol?
The canonical SMILES for (2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol is CCCC[C@](CC)(CO)CS(=O)(=O)c1ccc(F)cc1Cc1cccc(N=O)c1.
What is the InChIKey of (2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol?
The InChIKey is PPBQOMLDDLHFGM-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28FNO4S/c1-3-5-11-22(4-2,15-25)16-29(27,28)21-10-9-19(23)14-18(21)12-17-7-6-8-20(13-17)24-26/h6-10,13-14,25H,3-5,11-12,15-16H2,1-2H3/t22-/m1/s1.
What are the key properties of (2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol?
(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol has a molecular weight of 421.53 g/mol, XLogP of 5.17, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol is sourced from PubChem (CID 88893714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).