methyl (2S,3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-2-fluoropent-4-enoate

C18H16BrFO4S — CID 139095419

IUPACmethyl (2S,3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-2-fluoropent-4-enoate
SMILESC=C[C@H](c1ccc(Br)cc1)[C@@](F)(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H16BrFO4S/c1-3-16(13-9-11-14(19)12-10-13)18(20,17(21)24-2)25(22,23)15-7-5-4-6-8-15/h3-12,16H,1H2,2H3/t16-,18+/m1/s1
InChIKeyODBSXNKRBHDBTL-AEFFLSMTSA-N
MW427.29 g/mol
LogP4.03
Rot. Bonds6

About methyl (2S,3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-2-fluoropent-4-enoate

methyl (2S,3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-2-fluoropent-4-enoate (PubChem CID 139095419) has the molecular formula C18H16BrFO4S and a molecular weight of 427.29 g/mol. Its IUPAC name is methyl (2S,3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-2-fluoropent-4-enoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-2-fluoropent-4-enoate
PubChem CID139095419
Molecular FormulaC18H16BrFO4S
Molecular Weight427.29 g/mol
Exact Mass425.99
IUPAC Namemethyl (2S,3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-2-fluoropent-4-enoate
SMILESC=C[C@H](c1ccc(Br)cc1)[C@@](F)(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H16BrFO4S/c1-3-16(13-9-11-14(19)12-10-13)18(20,17(21)24-2)25(22,23)15-7-5-4-6-8-15/h3-12,16H,1H2,2H3/t16-,18+/m1/s1
InChIKeyODBSXNKRBHDBTL-AEFFLSMTSA-N
XLogP4.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate
CID 54577207
methyl (3R)-4,4-bis(benzenesulfonyl)-3-(3-bromophenyl)-4-fluoro-2-methylidenebutanoate
CID 101966992
methyl (3R)-4,4-bis(benzenesulfonyl)-3-(4-bromophenyl)-4-fluoro-2-methylidenebutanoate
CID 101966993
4-(4-Bromo-2-fluoro-phenyl)-2-methanesulfonyl-2-methyl-butyric acid ethyl ester
CID 66577925
Methyl 4-(4-fluorophenyl)sulfonyl-3-phenylbutanoate
CID 69980737
Dimethyl 2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propanedioate
CID 122669135
5-[4-(4-Bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate
CID 123256383
methyl (2S,3R)-2-(benzenesulfonyl)-2-fluoro-3,5-bis(3-fluorophenyl)pent-4-enoate
CID 141527649
methyl (2S,3R)-2-(benzenesulfonyl)-2-fluoro-3,5-diphenylpent-4-enoate
CID 141527653
methyl (2S,3R)-2-(benzenesulfonyl)-2-fluoro-3,5-bis(3-methylphenyl)pent-4-enoate
CID 141527657
methyl (2S,3R)-2-(benzenesulfonyl)-3,5-bis(3-bromophenyl)-2-fluoropent-4-enoate
CID 141527659
Dimethyl 2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propanedioate
CID 145184316

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-2-fluoropent-4-enoate?
The IUPAC name of methyl (2S,3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-2-fluoropent-4-enoate (CID 139095419) is methyl (2S,3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-2-fluoropent-4-enoate.
What is the SMILES notation for methyl (2S,3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-2-fluoropent-4-enoate?
The canonical SMILES for methyl (2S,3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-2-fluoropent-4-enoate is C=C[C@H](c1ccc(Br)cc1)[C@@](F)(C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2S,3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-2-fluoropent-4-enoate?
The InChIKey is ODBSXNKRBHDBTL-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H16BrFO4S/c1-3-16(13-9-11-14(19)12-10-13)18(20,17(21)24-2)25(22,23)15-7-5-4-6-8-15/h3-12,16H,1H2,2H3/t16-,18+/m1/s1.
What are the key properties of methyl (2S,3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-2-fluoropent-4-enoate?
methyl (2S,3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-2-fluoropent-4-enoate has a molecular weight of 427.29 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-2-fluoropent-4-enoate is sourced from PubChem (CID 139095419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).