3-bromocyclopenta-1,3-diene-1-carbaldehyde;2-(3-bromocyclopenta-1,3-dien-1-yl)ethyl 4-methylbenzenesulfonate;methoxymethylidene(triphenyl)-λ5-phosphane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate

C61H58Br2O7P2S — CID 90908172

IUPAC3-bromocyclopenta-1,3-diene-1-carbaldehyde;2-(3-bromocyclopenta-1,3-dien-1-yl)ethyl 4-methylbenzenesulfonate;methoxymethylidene(triphenyl)-λ5-phosphane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate
SMILESCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.COC=P(c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)OCCC2=CC(Br)=CC2)cc1.O=CC1=CC(Br)=CC1
InChIInChI=1S/C21H19O2P.C20H19OP.C14H15BrO3S.C6H5BrO/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;1-11-2-6-14(7-3-11)19(16,17)18-9-8-12-4-5-13(15)10-12;7-6-2-1-5(3-6)4-8/h2-17H,1H3;2-17H,1H3;2-3,5-7,10H,4,8-9H2,1H3;2-4H,1H2
InChIKeyCIAIKTCCFJTZOG-UHFFFAOYSA-N
MW1156.95 g/mol
LogP11.84
Rot. Bonds14

About 3-bromocyclopenta-1,3-diene-1-carbaldehyde;2-(3-bromocyclopenta-1,3-dien-1-yl)ethyl 4-methylbenzenesulfonate;methoxymethylidene(triphenyl)-λ5-phosphane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate

3-bromocyclopenta-1,3-diene-1-carbaldehyde;2-(3-bromocyclopenta-1,3-dien-1-yl)ethyl 4-methylbenzenesulfonate;methoxymethylidene(triphenyl)-λ5-phosphane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 90908172) has the molecular formula C61H58Br2O7P2S and a molecular weight of 1156.95 g/mol. Its IUPAC name is 3-bromocyclopenta-1,3-diene-1-carbaldehyde;2-(3-bromocyclopenta-1,3-dien-1-yl)ethyl 4-methylbenzenesulfonate;methoxymethylidene(triphenyl)-λ5-phosphane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

Compound Name3-bromocyclopenta-1,3-diene-1-carbaldehyde;2-(3-bromocyclopenta-1,3-dien-1-yl)ethyl 4-methylbenzenesulfonate;methoxymethylidene(triphenyl)-λ5-phosphane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate
PubChem CID90908172
Molecular FormulaC61H58Br2O7P2S
Molecular Weight1156.95 g/mol
Exact Mass1154.17
IUPAC Name3-bromocyclopenta-1,3-diene-1-carbaldehyde;2-(3-bromocyclopenta-1,3-dien-1-yl)ethyl 4-methylbenzenesulfonate;methoxymethylidene(triphenyl)-λ5-phosphane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate
SMILESCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.COC=P(c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)OCCC2=CC(Br)=CC2)cc1.O=CC1=CC(Br)=CC1
InChIInChI=1S/C21H19O2P.C20H19OP.C14H15BrO3S.C6H5BrO/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;1-11-2-6-14(7-3-11)19(16,17)18-9-8-12-4-5-13(15)10-12;7-6-2-1-5(3-6)4-8/h2-17H,1H3;2-17H,1H3;2-3,5-7,10H,4,8-9H2,1H3;2-4H,1H2
InChIKeyCIAIKTCCFJTZOG-UHFFFAOYSA-N
XLogP11.84
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001156.95
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[tris(4-methylphenyl)-λ5-phosphanylidene]acetate
CID 139880255
3-diphenylphosphorylpropyl 4-methylbenzenesulfonate
CID 10341723
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[N-[2-(4-methylphenyl)sulfonyloxyethyl]anilino]acetic acid
CID 87508306
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate
CID 22495477
4,5-bis(diphenylphosphoryl)pentyl 4-methylbenzenesulfonate
CID 14592200
2-anilinoethyl 4-methylbenzenesulfonate
CID 6366279
3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid
CID 164864429
2-(phenylcarbamoylamino)ethyl 4-methylbenzenesulfonate
CID 10544699

Frequently Asked Questions

What is the IUPAC name of 3-bromocyclopenta-1,3-diene-1-carbaldehyde;2-(3-bromocyclopenta-1,3-dien-1-yl)ethyl 4-methylbenzenesulfonate;methoxymethylidene(triphenyl)-λ5-phosphane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate?
The IUPAC name of 3-bromocyclopenta-1,3-diene-1-carbaldehyde;2-(3-bromocyclopenta-1,3-dien-1-yl)ethyl 4-methylbenzenesulfonate;methoxymethylidene(triphenyl)-λ5-phosphane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate (CID 90908172) is 3-bromocyclopenta-1,3-diene-1-carbaldehyde;2-(3-bromocyclopenta-1,3-dien-1-yl)ethyl 4-methylbenzenesulfonate;methoxymethylidene(triphenyl)-λ5-phosphane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate.
What is the SMILES notation for 3-bromocyclopenta-1,3-diene-1-carbaldehyde;2-(3-bromocyclopenta-1,3-dien-1-yl)ethyl 4-methylbenzenesulfonate;methoxymethylidene(triphenyl)-λ5-phosphane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate?
The canonical SMILES for 3-bromocyclopenta-1,3-diene-1-carbaldehyde;2-(3-bromocyclopenta-1,3-dien-1-yl)ethyl 4-methylbenzenesulfonate;methoxymethylidene(triphenyl)-λ5-phosphane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate is COC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.COC=P(c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)OCCC2=CC(Br)=CC2)cc1.O=CC1=CC(Br)=CC1.
What is the InChIKey of 3-bromocyclopenta-1,3-diene-1-carbaldehyde;2-(3-bromocyclopenta-1,3-dien-1-yl)ethyl 4-methylbenzenesulfonate;methoxymethylidene(triphenyl)-λ5-phosphane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate?
The InChIKey is CIAIKTCCFJTZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19O2P.C20H19OP.C14H15BrO3S.C6H5BrO/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;1-11-2-6-14(7-3-11)19(16,17)18-9-8-12-4-5-13(15)10-12;7-6-2-1-5(3-6)4-8/h2-17H,1H3;2-17H,1H3;2-3,5-7,10H,4,8-9H2,1H3;2-4H,1H2.
What are the key properties of 3-bromocyclopenta-1,3-diene-1-carbaldehyde;2-(3-bromocyclopenta-1,3-dien-1-yl)ethyl 4-methylbenzenesulfonate;methoxymethylidene(triphenyl)-λ5-phosphane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate?
3-bromocyclopenta-1,3-diene-1-carbaldehyde;2-(3-bromocyclopenta-1,3-dien-1-yl)ethyl 4-methylbenzenesulfonate;methoxymethylidene(triphenyl)-λ5-phosphane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 1156.95 g/mol, XLogP of 11.84, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromocyclopenta-1,3-diene-1-carbaldehyde;2-(3-bromocyclopenta-1,3-dien-1-yl)ethyl 4-methylbenzenesulfonate;methoxymethylidene(triphenyl)-λ5-phosphane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 90908172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).