3-bromopropan-1-ol;2-(3-bromopropoxy)oxane;1,8-dibromooct-4-yne;bis(3,4-dihydro-2H-pyran);methane;4-methylbenzenesulfonic acid;oct-4-yne-1,8-diol;2-[8-(oxan-2-yloxy)oct-4-ynoxy]oxane;oxolane;pent-4-yn-1-ol;2-pent-4-ynoxyoxane;bis(phosphanyl-sulfanylidene-tritiophosphanium);tetrabromomethane;triphenylphosphane

C107H183Br8O18P5S3+2 — CID 159372183

IUPAC3-bromopropan-1-ol;2-(3-bromopropoxy)oxane;1,8-dibromooct-4-yne;bis(3,4-dihydro-2H-pyran);methane;4-methylbenzenesulfonic acid;oct-4-yne-1,8-diol;2-[8-(oxan-2-yloxy)oct-4-ynoxy]oxane;oxolane;pent-4-yn-1-ol;2-pent-4-ynoxyoxane;bis(phosphanyl-sulfanylidene-tritiophosphanium);tetrabromomethane;triphenylphosphane
SMILESBrC(Br)(Br)Br.BrCCCC#CCCCBr.BrCCCOC1CCCCO1.C.C.C.C.C.C.C.C#CCCCO.C#CCCCOC1CCCCO1.C(#CCCCOC1CCCCO1)CCCOC1CCCCO1.C1=COCCC1.C1=COCCC1.C1CCOC1.Cc1ccc(S(=O)(=O)O)cc1.OCCCBr.OCCCC#CCCCO.[3H][P+](P)=S.[3H][P+](P)=S.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H30O4.C18H15P.C10H16O2.C8H12Br2.C8H15BrO2.C8H14O2.C7H8O3S.3C5H8O.C4H8O.C3H7BrO.CBr4.7CH4.2H2P2S/c1(3-7-13-19-17-11-5-9-15-21-17)2-4-8-14-20-18-12-6-10-16-22-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-5-8-11-10-7-4-6-9-12-10;9-7-5-3-1-2-4-6-8-10;9-5-3-7-11-8-4-1-2-6-10-8;9-7-5-3-1-2-4-6-8-10;1-6-2-4-7(5-3-6)11(8,9)10;2*1-2-4-6-5-3-1;1-2-3-4-5-6;1-2-4-5-3-1;4-2-1-3-5;2-1(3,4)5;;;;;;;;2*1-2-3/h17-18H,3-16H2;1-15H;1,10H,3-9H2;3-8H2;8H,1-7H2;9-10H,3-8H2;2-5H,1H3,(H,8,9,10);2*2,4H,1,3,5H2;1,6H,3-5H2;1-4H2;5H,1-3H2;;7*1H4;2*1H2/p+2/i/hT2
InChIKeyIUZGOHGIEJKAPN-PWCQTSIFSA-P
MW2651.94 g/mol
LogP30.49
Rot. Bonds32

About 3-bromopropan-1-ol;2-(3-bromopropoxy)oxane;1,8-dibromooct-4-yne;bis(3,4-dihydro-2H-pyran);methane;4-methylbenzenesulfonic acid;oct-4-yne-1,8-diol;2-[8-(oxan-2-yloxy)oct-4-ynoxy]oxane;oxolane;pent-4-yn-1-ol;2-pent-4-ynoxyoxane;bis(phosphanyl-sulfanylidene-tritiophosphanium);tetrabromomethane;triphenylphosphane

3-bromopropan-1-ol;2-(3-bromopropoxy)oxane;1,8-dibromooct-4-yne;bis(3,4-dihydro-2H-pyran);methane;4-methylbenzenesulfonic acid;oct-4-yne-1,8-diol;2-[8-(oxan-2-yloxy)oct-4-ynoxy]oxane;oxolane;pent-4-yn-1-ol;2-pent-4-ynoxyoxane;bis(phosphanyl-sulfanylidene-tritiophosphanium);tetrabromomethane;triphenylphosphane (PubChem CID 159372183) has the molecular formula C107H183Br8O18P5S3+2 and a molecular weight of 2651.94 g/mol. Its IUPAC name is 3-bromopropan-1-ol;2-(3-bromopropoxy)oxane;1,8-dibromooct-4-yne;bis(3,4-dihydro-2H-pyran);methane;4-methylbenzenesulfonic acid;oct-4-yne-1,8-diol;2-[8-(oxan-2-yloxy)oct-4-ynoxy]oxane;oxolane;pent-4-yn-1-ol;2-pent-4-ynoxyoxane;bis(phosphanyl-sulfanylidene-tritiophosphanium);tetrabromomethane;triphenylphosphane.

Molecular Properties

Compound Name3-bromopropan-1-ol;2-(3-bromopropoxy)oxane;1,8-dibromooct-4-yne;bis(3,4-dihydro-2H-pyran);methane;4-methylbenzenesulfonic acid;oct-4-yne-1,8-diol;2-[8-(oxan-2-yloxy)oct-4-ynoxy]oxane;oxolane;pent-4-yn-1-ol;2-pent-4-ynoxyoxane;bis(phosphanyl-sulfanylidene-tritiophosphanium);tetrabromomethane;triphenylphosphane
PubChem CID159372183
Molecular FormulaC107H183Br8O18P5S3+2
Molecular Weight2651.94 g/mol
Exact Mass2642.49
IUPAC Name3-bromopropan-1-ol;2-(3-bromopropoxy)oxane;1,8-dibromooct-4-yne;bis(3,4-dihydro-2H-pyran);methane;4-methylbenzenesulfonic acid;oct-4-yne-1,8-diol;2-[8-(oxan-2-yloxy)oct-4-ynoxy]oxane;oxolane;pent-4-yn-1-ol;2-pent-4-ynoxyoxane;bis(phosphanyl-sulfanylidene-tritiophosphanium);tetrabromomethane;triphenylphosphane
SMILESBrC(Br)(Br)Br.BrCCCC#CCCCBr.BrCCCOC1CCCCO1.C.C.C.C.C.C.C.C#CCCCO.C#CCCCOC1CCCCO1.C(#CCCCOC1CCCCO1)CCCOC1CCCCO1.C1=COCCC1.C1=COCCC1.C1CCOC1.Cc1ccc(S(=O)(=O)O)cc1.OCCCBr.OCCCC#CCCCO.[3H][P+](P)=S.[3H][P+](P)=S.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H30O4.C18H15P.C10H16O2.C8H12Br2.C8H15BrO2.C8H14O2.C7H8O3S.3C5H8O.C4H8O.C3H7BrO.CBr4.7CH4.2H2P2S/c1(3-7-13-19-17-11-5-9-15-21-17)2-4-8-14-20-18-12-6-10-16-22-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-5-8-11-10-7-4-6-9-12-10;9-7-5-3-1-2-4-6-8-10;9-5-3-7-11-8-4-1-2-6-10-8;9-7-5-3-1-2-4-6-8-10;1-6-2-4-7(5-3-6)11(8,9)10;2*1-2-4-6-5-3-1;1-2-3-4-5-6;1-2-4-5-3-1;4-2-1-3-5;2-1(3,4)5;;;;;;;;2*1-2-3/h17-18H,3-16H2;1-15H;1,10H,3-9H2;3-8H2;8H,1-7H2;9-10H,3-8H2;2-5H,1H3,(H,8,9,10);2*2,4H,1,3,5H2;1,6H,3-5H2;1-4H2;5H,1-3H2;;7*1H4;2*1H2/p+2/i/hT2
InChIKeyIUZGOHGIEJKAPN-PWCQTSIFSA-P
XLogP30.49
TPSA236.82 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds32
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002651.94
LogP ≤ 530.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-bromopropan-1-ol;2-(3-bromopropoxy)oxane;1,8-dibromooct-4-yne;bis(3,4-dihydro-2H-pyran);methane;4-methylbenzenesulfonic acid;oct-4-yne-1,8-diol;2-[8-(oxan-2-yloxy)oct-4-ynoxy]oxane;oxolane;pent-4-yn-1-ol;2-pent-4-ynoxyoxane;bis(phosphanyl-sulfanylidene-tritiophosphanium);tetrabromomethane;triphenylphosphane with MolForge

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Related Compounds

11-bromoundecan-1-ol;2-(11-bromoundecoxy)oxane;3,4-dihydro-2H-pyran;4-methylbenzenesulfonate;phosphanyl-sulfanylidene-tritiophosphanium;pyridin-1-ium
CID 158791055
1-bromopentane;2-dodeca-5,11-diynoxyoxane;octa-1,7-diyne
CID 161441664
8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate
CID 11361125
2-(2-bromophenyl)propan-1-ol;2-[2-(2-bromophenyl)propoxy]oxane;3,4-dihydro-2H-pyran
CID 160628799
6-(oxan-2-yloxy)hex-2-ynyl methanesulfonate
CID 121002580
8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate
CID 10815638
2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 177266304
[(3R)-4-[4-[4-(2-hydroxyethyl)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone;4-methylbenzenesulfonic acid;[(3R)-3-methyl-4-[4-[4-[2-(oxan-2-yloxy)ethyl]phenyl]phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
CID 159513814
lithium;alumane;5-bromo-1,3-bis(bromomethyl)-2-methoxybenzene;(1S)-2-[[5-bromo-3-[[(2S)-2-hydroxy-2-phenylethoxy]methyl]-2-methoxyphenyl]methoxy]-1-phenylethanol;(5S,13S)-19-bromo-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene;chloroform;3,4-dihydro-2H-pyran;ethanol;hydride;(2S)-2-hydroxy-2-phenylacetic acid;methanol;methyl (2S)-2-hydroxy-2-phenylacetate;methyl (2R)-2-(oxan-2-yloxy)-2-phenylacetate;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;bis((2R)-2-(oxan-2-yloxy)-2-phenylethanol);oxolane;bis(phosphanyl-sulfanylidene-tritiophosphanium);thionyl dichloride
CID 158290367
phenyl 4-(oxan-2-yloxy)butanoate
CID 86032233
benzoic acid;but-2-yne-1,4-diol;4-methylbenzenesulfonic acid
CID 71347119
2-[10-(oxan-2-yloxy)dec-5-ynoxy]oxane
CID 86101996

Frequently Asked Questions

What is the IUPAC name of 3-bromopropan-1-ol;2-(3-bromopropoxy)oxane;1,8-dibromooct-4-yne;bis(3,4-dihydro-2H-pyran);methane;4-methylbenzenesulfonic acid;oct-4-yne-1,8-diol;2-[8-(oxan-2-yloxy)oct-4-ynoxy]oxane;oxolane;pent-4-yn-1-ol;2-pent-4-ynoxyoxane;bis(phosphanyl-sulfanylidene-tritiophosphanium);tetrabromomethane;triphenylphosphane?
The IUPAC name of 3-bromopropan-1-ol;2-(3-bromopropoxy)oxane;1,8-dibromooct-4-yne;bis(3,4-dihydro-2H-pyran);methane;4-methylbenzenesulfonic acid;oct-4-yne-1,8-diol;2-[8-(oxan-2-yloxy)oct-4-ynoxy]oxane;oxolane;pent-4-yn-1-ol;2-pent-4-ynoxyoxane;bis(phosphanyl-sulfanylidene-tritiophosphanium);tetrabromomethane;triphenylphosphane (CID 159372183) is 3-bromopropan-1-ol;2-(3-bromopropoxy)oxane;1,8-dibromooct-4-yne;bis(3,4-dihydro-2H-pyran);methane;4-methylbenzenesulfonic acid;oct-4-yne-1,8-diol;2-[8-(oxan-2-yloxy)oct-4-ynoxy]oxane;oxolane;pent-4-yn-1-ol;2-pent-4-ynoxyoxane;bis(phosphanyl-sulfanylidene-tritiophosphanium);tetrabromomethane;triphenylphosphane.
What is the SMILES notation for 3-bromopropan-1-ol;2-(3-bromopropoxy)oxane;1,8-dibromooct-4-yne;bis(3,4-dihydro-2H-pyran);methane;4-methylbenzenesulfonic acid;oct-4-yne-1,8-diol;2-[8-(oxan-2-yloxy)oct-4-ynoxy]oxane;oxolane;pent-4-yn-1-ol;2-pent-4-ynoxyoxane;bis(phosphanyl-sulfanylidene-tritiophosphanium);tetrabromomethane;triphenylphosphane?
The canonical SMILES for 3-bromopropan-1-ol;2-(3-bromopropoxy)oxane;1,8-dibromooct-4-yne;bis(3,4-dihydro-2H-pyran);methane;4-methylbenzenesulfonic acid;oct-4-yne-1,8-diol;2-[8-(oxan-2-yloxy)oct-4-ynoxy]oxane;oxolane;pent-4-yn-1-ol;2-pent-4-ynoxyoxane;bis(phosphanyl-sulfanylidene-tritiophosphanium);tetrabromomethane;triphenylphosphane is BrC(Br)(Br)Br.BrCCCC#CCCCBr.BrCCCOC1CCCCO1.C.C.C.C.C.C.C.C#CCCCO.C#CCCCOC1CCCCO1.C(#CCCCOC1CCCCO1)CCCOC1CCCCO1.C1=COCCC1.C1=COCCC1.C1CCOC1.Cc1ccc(S(=O)(=O)O)cc1.OCCCBr.OCCCC#CCCCO.[3H][P+](P)=S.[3H][P+](P)=S.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-bromopropan-1-ol;2-(3-bromopropoxy)oxane;1,8-dibromooct-4-yne;bis(3,4-dihydro-2H-pyran);methane;4-methylbenzenesulfonic acid;oct-4-yne-1,8-diol;2-[8-(oxan-2-yloxy)oct-4-ynoxy]oxane;oxolane;pent-4-yn-1-ol;2-pent-4-ynoxyoxane;bis(phosphanyl-sulfanylidene-tritiophosphanium);tetrabromomethane;triphenylphosphane?
The InChIKey is IUZGOHGIEJKAPN-PWCQTSIFSA-P. The full InChI is InChI=1S/C18H30O4.C18H15P.C10H16O2.C8H12Br2.C8H15BrO2.C8H14O2.C7H8O3S.3C5H8O.C4H8O.C3H7BrO.CBr4.7CH4.2H2P2S/c1(3-7-13-19-17-11-5-9-15-21-17)2-4-8-14-20-18-12-6-10-16-22-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-5-8-11-10-7-4-6-9-12-10;9-7-5-3-1-2-4-6-8-10;9-5-3-7-11-8-4-1-2-6-10-8;9-7-5-3-1-2-4-6-8-10;1-6-2-4-7(5-3-6)11(8,9)10;2*1-2-4-6-5-3-1;1-2-3-4-5-6;1-2-4-5-3-1;4-2-1-3-5;2-1(3,4)5;;;;;;;;2*1-2-3/h17-18H,3-16H2;1-15H;1,10H,3-9H2;3-8H2;8H,1-7H2;9-10H,3-8H2;2-5H,1H3,(H,8,9,10);2*2,4H,1,3,5H2;1,6H,3-5H2;1-4H2;5H,1-3H2;;7*1H4;2*1H2/p+2/i/hT2.
What are the key properties of 3-bromopropan-1-ol;2-(3-bromopropoxy)oxane;1,8-dibromooct-4-yne;bis(3,4-dihydro-2H-pyran);methane;4-methylbenzenesulfonic acid;oct-4-yne-1,8-diol;2-[8-(oxan-2-yloxy)oct-4-ynoxy]oxane;oxolane;pent-4-yn-1-ol;2-pent-4-ynoxyoxane;bis(phosphanyl-sulfanylidene-tritiophosphanium);tetrabromomethane;triphenylphosphane?
3-bromopropan-1-ol;2-(3-bromopropoxy)oxane;1,8-dibromooct-4-yne;bis(3,4-dihydro-2H-pyran);methane;4-methylbenzenesulfonic acid;oct-4-yne-1,8-diol;2-[8-(oxan-2-yloxy)oct-4-ynoxy]oxane;oxolane;pent-4-yn-1-ol;2-pent-4-ynoxyoxane;bis(phosphanyl-sulfanylidene-tritiophosphanium);tetrabromomethane;triphenylphosphane has a molecular weight of 2651.94 g/mol, XLogP of 30.49, 32 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropan-1-ol;2-(3-bromopropoxy)oxane;1,8-dibromooct-4-yne;bis(3,4-dihydro-2H-pyran);methane;4-methylbenzenesulfonic acid;oct-4-yne-1,8-diol;2-[8-(oxan-2-yloxy)oct-4-ynoxy]oxane;oxolane;pent-4-yn-1-ol;2-pent-4-ynoxyoxane;bis(phosphanyl-sulfanylidene-tritiophosphanium);tetrabromomethane;triphenylphosphane is sourced from PubChem (CID 159372183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).