(3S)-4,4-bis(benzenesulfonyl)-3-(4-bromophenyl)-4-fluorobutan-1-ol

C22H20BrFO5S2 — CID 101483660

IUPAC(3S)-4,4-bis(benzenesulfonyl)-3-(4-bromophenyl)-4-fluorobutan-1-ol
SMILESO=S(=O)(c1ccccc1)C(F)([C@@H](CCO)c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H20BrFO5S2/c23-18-13-11-17(12-14-18)21(15-16-25)22(24,30(26,27)19-7-3-1-4-8-19)31(28,29)20-9-5-2-6-10-20/h1-14,21,25H,15-16H2/t21-/m0/s1
InChIKeyBDPYLSILWDPDGT-NRFANRHFSA-N
MW527.43 g/mol
LogP4.49
Rot. Bonds8

About (3S)-4,4-bis(benzenesulfonyl)-3-(4-bromophenyl)-4-fluorobutan-1-ol

(3S)-4,4-bis(benzenesulfonyl)-3-(4-bromophenyl)-4-fluorobutan-1-ol (PubChem CID 101483660) has the molecular formula C22H20BrFO5S2 and a molecular weight of 527.43 g/mol. Its IUPAC name is (3S)-4,4-bis(benzenesulfonyl)-3-(4-bromophenyl)-4-fluorobutan-1-ol.

Molecular Properties

Compound Name(3S)-4,4-bis(benzenesulfonyl)-3-(4-bromophenyl)-4-fluorobutan-1-ol
PubChem CID101483660
Molecular FormulaC22H20BrFO5S2
Molecular Weight527.43 g/mol
Exact Mass525.99
IUPAC Name(3S)-4,4-bis(benzenesulfonyl)-3-(4-bromophenyl)-4-fluorobutan-1-ol
SMILESO=S(=O)(c1ccccc1)C(F)([C@@H](CCO)c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H20BrFO5S2/c23-18-13-11-17(12-14-18)21(15-16-25)22(24,30(26,27)19-7-3-1-4-8-19)31(28,29)20-9-5-2-6-10-20/h1-14,21,25H,15-16H2/t21-/m0/s1
InChIKeyBDPYLSILWDPDGT-NRFANRHFSA-N
XLogP4.49
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.43
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(E,3R)-4,4-bis(benzenesulfonyl)-3-(4-bromophenyl)-4-fluorobut-1-enyl]-4-bromobenzene
CID 16079189
1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-bromobenzene
CID 44519486
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutan-1-ol
CID 101481379
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(trifluoromethyl)phenyl]butan-1-ol
CID 101483661
2,2-Bis(benzenesulfonyl)-1-(4-bromophenyl)-2-fluoroethanol
CID 101783928
1,1-Bis(benzenesulfonyl)-1-fluoro-4-phenylbutan-2-ol
CID 101783932
1-[(E)-4,4-bis(benzenesulfonyl)-4-fluorobut-1-enyl]-4-bromobenzene
CID 101784109
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(2-fluorophenyl)butan-1-ol
CID 135055116
(E)-1-(benzenesulfonyl)-2-(4-bromophenyl)-1-fluoro-4-phenylbut-3-en-2-ol
CID 135060779
5,5-Bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-ol
CID 135070954
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(3-fluorophenyl)butan-1-ol
CID 176436520
3-Fluoro-2-(4-isobutylphenyl)-3,3-bis(phenylsulfonyl)propan-1-ol
CID 86630498

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4-bis(benzenesulfonyl)-3-(4-bromophenyl)-4-fluorobutan-1-ol?
The IUPAC name of (3S)-4,4-bis(benzenesulfonyl)-3-(4-bromophenyl)-4-fluorobutan-1-ol (CID 101483660) is (3S)-4,4-bis(benzenesulfonyl)-3-(4-bromophenyl)-4-fluorobutan-1-ol.
What is the SMILES notation for (3S)-4,4-bis(benzenesulfonyl)-3-(4-bromophenyl)-4-fluorobutan-1-ol?
The canonical SMILES for (3S)-4,4-bis(benzenesulfonyl)-3-(4-bromophenyl)-4-fluorobutan-1-ol is O=S(=O)(c1ccccc1)C(F)([C@@H](CCO)c1ccc(Br)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3S)-4,4-bis(benzenesulfonyl)-3-(4-bromophenyl)-4-fluorobutan-1-ol?
The InChIKey is BDPYLSILWDPDGT-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20BrFO5S2/c23-18-13-11-17(12-14-18)21(15-16-25)22(24,30(26,27)19-7-3-1-4-8-19)31(28,29)20-9-5-2-6-10-20/h1-14,21,25H,15-16H2/t21-/m0/s1.
What are the key properties of (3S)-4,4-bis(benzenesulfonyl)-3-(4-bromophenyl)-4-fluorobutan-1-ol?
(3S)-4,4-bis(benzenesulfonyl)-3-(4-bromophenyl)-4-fluorobutan-1-ol has a molecular weight of 527.43 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4-bis(benzenesulfonyl)-3-(4-bromophenyl)-4-fluorobutan-1-ol is sourced from PubChem (CID 101483660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).