(3S)-4-(benzenesulfonyl)-4-fluoro-4-nitro-3-(4-nitrophenyl)butan-1-ol

C16H15FN2O7S — CID 102045288

IUPAC(3S)-4-(benzenesulfonyl)-4-fluoro-4-nitro-3-(4-nitrophenyl)butan-1-ol
SMILESO=[N+]([O-])c1ccc([C@H](CCO)C(F)([N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H15FN2O7S/c17-16(19(23)24,27(25,26)14-4-2-1-3-5-14)15(10-11-20)12-6-8-13(9-7-12)18(21)22/h1-9,15,20H,10-11H2/t15-,16?/m0/s1
InChIKeyCBODXIXBTJDPCY-VYRBHSGPSA-N
MW398.37 g/mol
LogP2.43
Rot. Bonds8

About (3S)-4-(benzenesulfonyl)-4-fluoro-4-nitro-3-(4-nitrophenyl)butan-1-ol

(3S)-4-(benzenesulfonyl)-4-fluoro-4-nitro-3-(4-nitrophenyl)butan-1-ol (PubChem CID 102045288) has the molecular formula C16H15FN2O7S and a molecular weight of 398.37 g/mol. Its IUPAC name is (3S)-4-(benzenesulfonyl)-4-fluoro-4-nitro-3-(4-nitrophenyl)butan-1-ol.

Molecular Properties

Compound Name(3S)-4-(benzenesulfonyl)-4-fluoro-4-nitro-3-(4-nitrophenyl)butan-1-ol
PubChem CID102045288
Molecular FormulaC16H15FN2O7S
Molecular Weight398.37 g/mol
Exact Mass398.06
IUPAC Name(3S)-4-(benzenesulfonyl)-4-fluoro-4-nitro-3-(4-nitrophenyl)butan-1-ol
SMILESO=[N+]([O-])c1ccc([C@H](CCO)C(F)([N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H15FN2O7S/c17-16(19(23)24,27(25,26)14-4-2-1-3-5-14)15(10-11-20)12-6-8-13(9-7-12)18(21)22/h1-9,15,20H,10-11H2/t15-,16?/m0/s1
InChIKeyCBODXIXBTJDPCY-VYRBHSGPSA-N
XLogP2.43
TPSA140.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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
(2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol
CID 58460954
(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol
CID 58460964
(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol
CID 70951921
2-[[4-Fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol
CID 77967712
2-[[4-Fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexan-1-ol
CID 134186943
2-[[4-Fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]butan-1-ol
CID 134187088
(1R,2S)-1-(5-fluoro-2-hexylsulfonylphenyl)-1-(3-nitrophenyl)butan-2-ol
CID 141896479
(3S,4S)-4-(benzenesulfonyl)-4-fluoro-4-nitro-3-phenylbutan-1-ol
CID 49836371
(3S,4S)-4-(benzenesulfonyl)-4-fluoro-4-nitro-3-(4-nitrophenyl)butan-1-ol
CID 49836372
(3S,4R)-4-(benzenesulfonyl)-4-fluoro-4-nitro-3-(4-nitrophenyl)butan-1-ol
CID 49836595

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(benzenesulfonyl)-4-fluoro-4-nitro-3-(4-nitrophenyl)butan-1-ol?
The IUPAC name of (3S)-4-(benzenesulfonyl)-4-fluoro-4-nitro-3-(4-nitrophenyl)butan-1-ol (CID 102045288) is (3S)-4-(benzenesulfonyl)-4-fluoro-4-nitro-3-(4-nitrophenyl)butan-1-ol.
What is the SMILES notation for (3S)-4-(benzenesulfonyl)-4-fluoro-4-nitro-3-(4-nitrophenyl)butan-1-ol?
The canonical SMILES for (3S)-4-(benzenesulfonyl)-4-fluoro-4-nitro-3-(4-nitrophenyl)butan-1-ol is O=[N+]([O-])c1ccc([C@H](CCO)C(F)([N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (3S)-4-(benzenesulfonyl)-4-fluoro-4-nitro-3-(4-nitrophenyl)butan-1-ol?
The InChIKey is CBODXIXBTJDPCY-VYRBHSGPSA-N. The full InChI is InChI=1S/C16H15FN2O7S/c17-16(19(23)24,27(25,26)14-4-2-1-3-5-14)15(10-11-20)12-6-8-13(9-7-12)18(21)22/h1-9,15,20H,10-11H2/t15-,16?/m0/s1.
What are the key properties of (3S)-4-(benzenesulfonyl)-4-fluoro-4-nitro-3-(4-nitrophenyl)butan-1-ol?
(3S)-4-(benzenesulfonyl)-4-fluoro-4-nitro-3-(4-nitrophenyl)butan-1-ol has a molecular weight of 398.37 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(benzenesulfonyl)-4-fluoro-4-nitro-3-(4-nitrophenyl)butan-1-ol is sourced from PubChem (CID 102045288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).