[(2R,5S)-5-(4-bromophenyl)sulfonyl-2-ethyloxolan-3-yl]oxy-[[(2R,5S)-5-(4-bromophenyl)sulfonyl-3-propan-2-yloxyoxolan-2-yl]methoxy]-hydroxy-sulfanylidene-λ5-phosphane

C26H33Br2O10PS3 — CID 159460196

IUPAC[(2R,5S)-5-(4-bromophenyl)sulfonyl-2-ethyloxolan-3-yl]oxy-[[(2R,5S)-5-(4-bromophenyl)sulfonyl-3-propan-2-yloxyoxolan-2-yl]methoxy]-hydroxy-sulfanylidene-λ5-phosphane
SMILESCC[C@H]1O[C@@H](S(=O)(=O)c2ccc(Br)cc2)CC1OP(O)(=S)OC[C@H]1O[C@@H](S(=O)(=O)c2ccc(Br)cc2)CC1OC(C)C
InChIInChI=1S/C26H33Br2O10PS3/c1-4-21-23(14-26(36-21)42(32,33)20-11-7-18(28)8-12-20)38-39(29,40)34-15-24-22(35-16(2)3)13-25(37-24)41(30,31)19-9-5-17(27)6-10-19/h5-12,16,21-26H,4,13-15H2,1-3H3,(H,29,40)/t21-,22?,23?,24-,25+,26+,39?/m1/s1
InChIKeyPGXCOBHIDOTVOV-ZLDRTPQJSA-N
MW792.52 g/mol
LogP5.51
Rot. Bonds12

About [(2R,5S)-5-(4-bromophenyl)sulfonyl-2-ethyloxolan-3-yl]oxy-[[(2R,5S)-5-(4-bromophenyl)sulfonyl-3-propan-2-yloxyoxolan-2-yl]methoxy]-hydroxy-sulfanylidene-λ5-phosphane

[(2R,5S)-5-(4-bromophenyl)sulfonyl-2-ethyloxolan-3-yl]oxy-[[(2R,5S)-5-(4-bromophenyl)sulfonyl-3-propan-2-yloxyoxolan-2-yl]methoxy]-hydroxy-sulfanylidene-λ5-phosphane (PubChem CID 159460196) has the molecular formula C26H33Br2O10PS3 and a molecular weight of 792.52 g/mol. Its IUPAC name is [(2R,5S)-5-(4-bromophenyl)sulfonyl-2-ethyloxolan-3-yl]oxy-[[(2R,5S)-5-(4-bromophenyl)sulfonyl-3-propan-2-yloxyoxolan-2-yl]methoxy]-hydroxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name[(2R,5S)-5-(4-bromophenyl)sulfonyl-2-ethyloxolan-3-yl]oxy-[[(2R,5S)-5-(4-bromophenyl)sulfonyl-3-propan-2-yloxyoxolan-2-yl]methoxy]-hydroxy-sulfanylidene-λ5-phosphane
PubChem CID159460196
Molecular FormulaC26H33Br2O10PS3
Molecular Weight792.52 g/mol
Exact Mass789.93
IUPAC Name[(2R,5S)-5-(4-bromophenyl)sulfonyl-2-ethyloxolan-3-yl]oxy-[[(2R,5S)-5-(4-bromophenyl)sulfonyl-3-propan-2-yloxyoxolan-2-yl]methoxy]-hydroxy-sulfanylidene-λ5-phosphane
SMILESCC[C@H]1O[C@@H](S(=O)(=O)c2ccc(Br)cc2)CC1OP(O)(=S)OC[C@H]1O[C@@H](S(=O)(=O)c2ccc(Br)cc2)CC1OC(C)C
InChIInChI=1S/C26H33Br2O10PS3/c1-4-21-23(14-26(36-21)42(32,33)20-11-7-18(28)8-12-20)38-39(29,40)34-15-24-22(35-16(2)3)13-25(37-24)41(30,31)19-9-5-17(27)6-10-19/h5-12,16,21-26H,4,13-15H2,1-3H3,(H,29,40)/t21-,22?,23?,24-,25+,26+,39?/m1/s1
InChIKeyPGXCOBHIDOTVOV-ZLDRTPQJSA-N
XLogP5.51
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.52
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-(4-bromophenyl)sulfonyl-2-ethyloxolan-3-yl]oxy-[[(2R,5S)-5-(4-bromophenyl)sulfonyl-3-propan-2-yloxyoxolan-2-yl]methoxy]-hydroxy-sulfanylidene-λ5-phosphane?
The IUPAC name of [(2R,5S)-5-(4-bromophenyl)sulfonyl-2-ethyloxolan-3-yl]oxy-[[(2R,5S)-5-(4-bromophenyl)sulfonyl-3-propan-2-yloxyoxolan-2-yl]methoxy]-hydroxy-sulfanylidene-λ5-phosphane (CID 159460196) is [(2R,5S)-5-(4-bromophenyl)sulfonyl-2-ethyloxolan-3-yl]oxy-[[(2R,5S)-5-(4-bromophenyl)sulfonyl-3-propan-2-yloxyoxolan-2-yl]methoxy]-hydroxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for [(2R,5S)-5-(4-bromophenyl)sulfonyl-2-ethyloxolan-3-yl]oxy-[[(2R,5S)-5-(4-bromophenyl)sulfonyl-3-propan-2-yloxyoxolan-2-yl]methoxy]-hydroxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for [(2R,5S)-5-(4-bromophenyl)sulfonyl-2-ethyloxolan-3-yl]oxy-[[(2R,5S)-5-(4-bromophenyl)sulfonyl-3-propan-2-yloxyoxolan-2-yl]methoxy]-hydroxy-sulfanylidene-λ5-phosphane is CC[C@H]1O[C@@H](S(=O)(=O)c2ccc(Br)cc2)CC1OP(O)(=S)OC[C@H]1O[C@@H](S(=O)(=O)c2ccc(Br)cc2)CC1OC(C)C.
What is the InChIKey of [(2R,5S)-5-(4-bromophenyl)sulfonyl-2-ethyloxolan-3-yl]oxy-[[(2R,5S)-5-(4-bromophenyl)sulfonyl-3-propan-2-yloxyoxolan-2-yl]methoxy]-hydroxy-sulfanylidene-λ5-phosphane?
The InChIKey is PGXCOBHIDOTVOV-ZLDRTPQJSA-N. The full InChI is InChI=1S/C26H33Br2O10PS3/c1-4-21-23(14-26(36-21)42(32,33)20-11-7-18(28)8-12-20)38-39(29,40)34-15-24-22(35-16(2)3)13-25(37-24)41(30,31)19-9-5-17(27)6-10-19/h5-12,16,21-26H,4,13-15H2,1-3H3,(H,29,40)/t21-,22?,23?,24-,25+,26+,39?/m1/s1.
What are the key properties of [(2R,5S)-5-(4-bromophenyl)sulfonyl-2-ethyloxolan-3-yl]oxy-[[(2R,5S)-5-(4-bromophenyl)sulfonyl-3-propan-2-yloxyoxolan-2-yl]methoxy]-hydroxy-sulfanylidene-λ5-phosphane?
[(2R,5S)-5-(4-bromophenyl)sulfonyl-2-ethyloxolan-3-yl]oxy-[[(2R,5S)-5-(4-bromophenyl)sulfonyl-3-propan-2-yloxyoxolan-2-yl]methoxy]-hydroxy-sulfanylidene-λ5-phosphane has a molecular weight of 792.52 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-(4-bromophenyl)sulfonyl-2-ethyloxolan-3-yl]oxy-[[(2R,5S)-5-(4-bromophenyl)sulfonyl-3-propan-2-yloxyoxolan-2-yl]methoxy]-hydroxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 159460196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).