(E)-2,3-difluorobut-2-enedioic acid;[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol

C17H21F2NO8S — CID 175003256

IUPAC(E)-2,3-difluorobut-2-enedioic acid;[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2C(CO)CCC2CO)cc1.O=C(O)/C(F)=C(\F)C(=O)O
InChIInChI=1S/C13H19NO4S.C4H2F2O4/c1-10-2-6-13(7-3-10)19(17,18)14-11(8-15)4-5-12(14)9-16;5-1(3(7)8)2(6)4(9)10/h2-3,6-7,11-12,15-16H,4-5,8-9H2,1H3;(H,7,8)(H,9,10)/b;2-1+
InChIKeyYCTUQOXMIYPQNS-WLHGVMLRSA-N
MW437.42 g/mol
LogP0.81
Rot. Bonds6

About (E)-2,3-difluorobut-2-enedioic acid;[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol

(E)-2,3-difluorobut-2-enedioic acid;[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol (PubChem CID 175003256) has the molecular formula C17H21F2NO8S and a molecular weight of 437.42 g/mol. Its IUPAC name is (E)-2,3-difluorobut-2-enedioic acid;[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name(E)-2,3-difluorobut-2-enedioic acid;[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
PubChem CID175003256
Molecular FormulaC17H21F2NO8S
Molecular Weight437.42 g/mol
Exact Mass437.10
IUPAC Name(E)-2,3-difluorobut-2-enedioic acid;[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2C(CO)CCC2CO)cc1.O=C(O)/C(F)=C(\F)C(=O)O
InChIInChI=1S/C13H19NO4S.C4H2F2O4/c1-10-2-6-13(7-3-10)19(17,18)14-11(8-15)4-5-12(14)9-16;5-1(3(7)8)2(6)4(9)10/h2-3,6-7,11-12,15-16H,4-5,8-9H2,1H3;(H,7,8)(H,9,10)/b;2-1+
InChIKeyYCTUQOXMIYPQNS-WLHGVMLRSA-N
XLogP0.81
TPSA152.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S,4R)-4-(difluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 11990910
[(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl acetate
CID 162407868
[(2S)-4-(difluoromethylidene)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 11990909
[(2R,4R)-4-(difluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 11990912
[1-(3-Fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409059
[(2S)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 66260974
[(2R)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 79028161
3-Fluoro-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 102778257
[3-Methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 102786404
[1-(3-Fluoro-4-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102786559
[(2R)-1-(2-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 112405099
(E)-3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid
CID 116529772

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-difluorobut-2-enedioic acid;[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol?
The IUPAC name of (E)-2,3-difluorobut-2-enedioic acid;[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol (CID 175003256) is (E)-2,3-difluorobut-2-enedioic acid;[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol.
What is the SMILES notation for (E)-2,3-difluorobut-2-enedioic acid;[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol?
The canonical SMILES for (E)-2,3-difluorobut-2-enedioic acid;[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol is Cc1ccc(S(=O)(=O)N2C(CO)CCC2CO)cc1.O=C(O)/C(F)=C(\F)C(=O)O.
What is the InChIKey of (E)-2,3-difluorobut-2-enedioic acid;[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol?
The InChIKey is YCTUQOXMIYPQNS-WLHGVMLRSA-N. The full InChI is InChI=1S/C13H19NO4S.C4H2F2O4/c1-10-2-6-13(7-3-10)19(17,18)14-11(8-15)4-5-12(14)9-16;5-1(3(7)8)2(6)4(9)10/h2-3,6-7,11-12,15-16H,4-5,8-9H2,1H3;(H,7,8)(H,9,10)/b;2-1+.
What are the key properties of (E)-2,3-difluorobut-2-enedioic acid;[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol?
(E)-2,3-difluorobut-2-enedioic acid;[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol has a molecular weight of 437.42 g/mol, XLogP of 0.81, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-difluorobut-2-enedioic acid;[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 175003256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).