sodium;benzenesulfinate;tert-butyl N-[(Z)-4-(benzenesulfonyl)-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-bromo-3-fluorobut-2-enyl]carbamate

C30H40BrF2N2NaO8S2 — CID 163424541

IUPACsodium;benzenesulfinate;tert-butyl N-[(Z)-4-(benzenesulfonyl)-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-bromo-3-fluorobut-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C(\F)CBr.CC(C)(C)OC(=O)NC/C=C(\F)CS(=O)(=O)c1ccccc1.O=S([O-])c1ccccc1.[Na+]
InChIInChI=1S/C15H20FNO4S.C9H15BrFNO2.C6H6O2S.Na/c1-15(2,3)21-14(18)17-10-9-12(16)11-22(19,20)13-7-5-4-6-8-13;1-9(2,3)14-8(13)12-5-4-7(11)6-10;7-9(8)6-4-2-1-3-5-6;/h4-9H,10-11H2,1-3H3,(H,17,18);4H,5-6H2,1-3H3,(H,12,13);1-5H,(H,7,8);/q;;;+1/p-1/b12-9-;7-4-;;
InChIKeyALIIBEUTAUISCH-MKMVLTIHSA-M
MW761.68 g/mol
LogP3.53
Rot. Bonds9

About sodium;benzenesulfinate;tert-butyl N-[(Z)-4-(benzenesulfonyl)-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-bromo-3-fluorobut-2-enyl]carbamate

sodium;benzenesulfinate;tert-butyl N-[(Z)-4-(benzenesulfonyl)-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-bromo-3-fluorobut-2-enyl]carbamate (PubChem CID 163424541) has the molecular formula C30H40BrF2N2NaO8S2 and a molecular weight of 761.68 g/mol. Its IUPAC name is sodium;benzenesulfinate;tert-butyl N-[(Z)-4-(benzenesulfonyl)-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-bromo-3-fluorobut-2-enyl]carbamate.

Molecular Properties

Compound Namesodium;benzenesulfinate;tert-butyl N-[(Z)-4-(benzenesulfonyl)-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-bromo-3-fluorobut-2-enyl]carbamate
PubChem CID163424541
Molecular FormulaC30H40BrF2N2NaO8S2
Molecular Weight761.68 g/mol
Exact Mass760.13
IUPAC Namesodium;benzenesulfinate;tert-butyl N-[(Z)-4-(benzenesulfonyl)-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-bromo-3-fluorobut-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C(\F)CBr.CC(C)(C)OC(=O)NC/C=C(\F)CS(=O)(=O)c1ccccc1.O=S([O-])c1ccccc1.[Na+]
InChIInChI=1S/C15H20FNO4S.C9H15BrFNO2.C6H6O2S.Na/c1-15(2,3)21-14(18)17-10-9-12(16)11-22(19,20)13-7-5-4-6-8-13;1-9(2,3)14-8(13)12-5-4-7(11)6-10;7-9(8)6-4-2-1-3-5-6;/h4-9H,10-11H2,1-3H3,(H,17,18);4H,5-6H2,1-3H3,(H,12,13);1-5H,(H,7,8);/q;;;+1/p-1/b12-9-;7-4-;;
InChIKeyALIIBEUTAUISCH-MKMVLTIHSA-M
XLogP3.53
TPSA150.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500761.68
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(Z)-2-(benzenesulfonylmethyl)-3-fluoroprop-2-enyl]carbamate
CID 170972374
tert-butyl N-(3-fluoro-4-hydroxybut-2-enyl)carbamate
CID 71437553
tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
CID 146037486
tert-butyl N-[(Z)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]carbamate
CID 10981687
2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid
CID 154272806
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765
tert-butyl N-[(2R)-1-(benzenesulfonyl)butan-2-yl]carbamate
CID 11758798
tert-butyl N-(anilinomethyl)carbamate
CID 87555144
methyl (E)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 14539281
tert-butyl N-[(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-enyl]carbamate;(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-en-1-amine;hydrochloride
CID 167611152
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzenesulfonic acid
CID 169468610
tert-butyl N-[3-(benzenesulfonylsulfanyl)propyl]carbamate
CID 166132393

Frequently Asked Questions

What is the IUPAC name of sodium;benzenesulfinate;tert-butyl N-[(Z)-4-(benzenesulfonyl)-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-bromo-3-fluorobut-2-enyl]carbamate?
The IUPAC name of sodium;benzenesulfinate;tert-butyl N-[(Z)-4-(benzenesulfonyl)-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-bromo-3-fluorobut-2-enyl]carbamate (CID 163424541) is sodium;benzenesulfinate;tert-butyl N-[(Z)-4-(benzenesulfonyl)-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-bromo-3-fluorobut-2-enyl]carbamate.
What is the SMILES notation for sodium;benzenesulfinate;tert-butyl N-[(Z)-4-(benzenesulfonyl)-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-bromo-3-fluorobut-2-enyl]carbamate?
The canonical SMILES for sodium;benzenesulfinate;tert-butyl N-[(Z)-4-(benzenesulfonyl)-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-bromo-3-fluorobut-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C=C(\F)CBr.CC(C)(C)OC(=O)NC/C=C(\F)CS(=O)(=O)c1ccccc1.O=S([O-])c1ccccc1.[Na+].
What is the InChIKey of sodium;benzenesulfinate;tert-butyl N-[(Z)-4-(benzenesulfonyl)-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-bromo-3-fluorobut-2-enyl]carbamate?
The InChIKey is ALIIBEUTAUISCH-MKMVLTIHSA-M. The full InChI is InChI=1S/C15H20FNO4S.C9H15BrFNO2.C6H6O2S.Na/c1-15(2,3)21-14(18)17-10-9-12(16)11-22(19,20)13-7-5-4-6-8-13;1-9(2,3)14-8(13)12-5-4-7(11)6-10;7-9(8)6-4-2-1-3-5-6;/h4-9H,10-11H2,1-3H3,(H,17,18);4H,5-6H2,1-3H3,(H,12,13);1-5H,(H,7,8);/q;;;+1/p-1/b12-9-;7-4-;;.
What are the key properties of sodium;benzenesulfinate;tert-butyl N-[(Z)-4-(benzenesulfonyl)-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-bromo-3-fluorobut-2-enyl]carbamate?
sodium;benzenesulfinate;tert-butyl N-[(Z)-4-(benzenesulfonyl)-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-bromo-3-fluorobut-2-enyl]carbamate has a molecular weight of 761.68 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzenesulfinate;tert-butyl N-[(Z)-4-(benzenesulfonyl)-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-bromo-3-fluorobut-2-enyl]carbamate is sourced from PubChem (CID 163424541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).