(Z)-2-[[2-[2-(benzenesulfonyl)ethyl]-5-fluorophenyl]methyl]but-2-ene-1,4-diol

C19H21FO4S — CID 71662018

IUPAC(Z)-2-[[2-[2-(benzenesulfonyl)ethyl]-5-fluorophenyl]methyl]but-2-ene-1,4-diol
SMILESO=S(=O)(CCc1ccc(F)cc1C/C(=C/CO)CO)c1ccccc1
InChIInChI=1S/C19H21FO4S/c20-18-7-6-16(17(13-18)12-15(14-22)8-10-21)9-11-25(23,24)19-4-2-1-3-5-19/h1-8,13,21-22H,9-12,14H2/b15-8-
InChIKeyMHSCBXLJOTUMKY-NVNXTCNLSA-N
MW364.44 g/mol
LogP2.30
Rot. Bonds8

About (Z)-2-[[2-[2-(benzenesulfonyl)ethyl]-5-fluorophenyl]methyl]but-2-ene-1,4-diol

(Z)-2-[[2-[2-(benzenesulfonyl)ethyl]-5-fluorophenyl]methyl]but-2-ene-1,4-diol (PubChem CID 71662018) has the molecular formula C19H21FO4S and a molecular weight of 364.44 g/mol. Its IUPAC name is (Z)-2-[[2-[2-(benzenesulfonyl)ethyl]-5-fluorophenyl]methyl]but-2-ene-1,4-diol.

Molecular Properties

Compound Name(Z)-2-[[2-[2-(benzenesulfonyl)ethyl]-5-fluorophenyl]methyl]but-2-ene-1,4-diol
PubChem CID71662018
Molecular FormulaC19H21FO4S
Molecular Weight364.44 g/mol
Exact Mass364.11
IUPAC Name(Z)-2-[[2-[2-(benzenesulfonyl)ethyl]-5-fluorophenyl]methyl]but-2-ene-1,4-diol
SMILESO=S(=O)(CCc1ccc(F)cc1C/C(=C/CO)CO)c1ccccc1
InChIInChI=1S/C19H21FO4S/c20-18-7-6-16(17(13-18)12-15(14-22)8-10-21)9-11-25(23,24)19-4-2-1-3-5-19/h1-8,13,21-22H,9-12,14H2/b15-8-
InChIKeyMHSCBXLJOTUMKY-NVNXTCNLSA-N
XLogP2.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(Benzenesulfonyl)-1-(4-fluorophenyl)ethanol
CID 12920544
(S)-1-Phenyl-2-(phenylsulfonyl)ethanol
CID 11184587
(1R)-2-(benzenesulfonyl)-1-phenylethanol
CID 12495322
(1R)-2-(benzenesulfonyl)-1-(4-fluorophenyl)ethanol
CID 100972719
2-(Benzenesulfonyl)-2-fluoro-1-phenylethanol
CID 13460265
2-(Benzenesulfonyl)-2-fluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanol
CID 13460268
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutan-1-ol
CID 101481379
(1S,3R)-3-(benzenesulfonyl)-3-(4-fluorophenyl)-1-phenylpropan-1-ol
CID 132492272
3-(Benzenesulfonyl)-2-fluoro-1-phenylhex-2-en-1-ol
CID 134853381
(2R,3S)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol
CID 134960853
(2R,3R)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol
CID 134961152
(2S,3R)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol
CID 134961153

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[2-[2-(benzenesulfonyl)ethyl]-5-fluorophenyl]methyl]but-2-ene-1,4-diol?
The IUPAC name of (Z)-2-[[2-[2-(benzenesulfonyl)ethyl]-5-fluorophenyl]methyl]but-2-ene-1,4-diol (CID 71662018) is (Z)-2-[[2-[2-(benzenesulfonyl)ethyl]-5-fluorophenyl]methyl]but-2-ene-1,4-diol.
What is the SMILES notation for (Z)-2-[[2-[2-(benzenesulfonyl)ethyl]-5-fluorophenyl]methyl]but-2-ene-1,4-diol?
The canonical SMILES for (Z)-2-[[2-[2-(benzenesulfonyl)ethyl]-5-fluorophenyl]methyl]but-2-ene-1,4-diol is O=S(=O)(CCc1ccc(F)cc1C/C(=C/CO)CO)c1ccccc1.
What is the InChIKey of (Z)-2-[[2-[2-(benzenesulfonyl)ethyl]-5-fluorophenyl]methyl]but-2-ene-1,4-diol?
The InChIKey is MHSCBXLJOTUMKY-NVNXTCNLSA-N. The full InChI is InChI=1S/C19H21FO4S/c20-18-7-6-16(17(13-18)12-15(14-22)8-10-21)9-11-25(23,24)19-4-2-1-3-5-19/h1-8,13,21-22H,9-12,14H2/b15-8-.
What are the key properties of (Z)-2-[[2-[2-(benzenesulfonyl)ethyl]-5-fluorophenyl]methyl]but-2-ene-1,4-diol?
(Z)-2-[[2-[2-(benzenesulfonyl)ethyl]-5-fluorophenyl]methyl]but-2-ene-1,4-diol has a molecular weight of 364.44 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[2-[2-(benzenesulfonyl)ethyl]-5-fluorophenyl]methyl]but-2-ene-1,4-diol is sourced from PubChem (CID 71662018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).