benzylsulfanyl-bis(4-heptylphenoxy)-sulfanylidene-λ5-phosphane

C33H45O2PS2 — CID 101318250

IUPACbenzylsulfanyl-bis(4-heptylphenoxy)-sulfanylidene-λ5-phosphane
SMILESCCCCCCCc1ccc(OP(=S)(Oc2ccc(CCCCCCC)cc2)SCc2ccccc2)cc1
InChIInChI=1S/C33H45O2PS2/c1-3-5-7-9-12-16-29-20-24-32(25-21-29)34-36(37,38-28-31-18-14-11-15-19-31)35-33-26-22-30(23-27-33)17-13-10-8-6-4-2/h11,14-15,18-27H,3-10,12-13,16-17,28H2,1-2H3
InChIKeyZFEJBUBURUULCZ-UHFFFAOYSA-N
MW568.83 g/mol
LogP11.33
Rot. Bonds19

About benzylsulfanyl-bis(4-heptylphenoxy)-sulfanylidene-λ5-phosphane

benzylsulfanyl-bis(4-heptylphenoxy)-sulfanylidene-λ5-phosphane (PubChem CID 101318250) has the molecular formula C33H45O2PS2 and a molecular weight of 568.83 g/mol. Its IUPAC name is benzylsulfanyl-bis(4-heptylphenoxy)-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namebenzylsulfanyl-bis(4-heptylphenoxy)-sulfanylidene-λ5-phosphane
PubChem CID101318250
Molecular FormulaC33H45O2PS2
Molecular Weight568.83 g/mol
Exact Mass568.26
IUPAC Namebenzylsulfanyl-bis(4-heptylphenoxy)-sulfanylidene-λ5-phosphane
SMILESCCCCCCCc1ccc(OP(=S)(Oc2ccc(CCCCCCC)cc2)SCc2ccccc2)cc1
InChIInChI=1S/C33H45O2PS2/c1-3-5-7-9-12-16-29-20-24-32(25-21-29)34-36(37,38-28-31-18-14-11-15-19-31)35-33-26-22-30(23-27-33)17-13-10-8-6-4-2/h11,14-15,18-27H,3-10,12-13,16-17,28H2,1-2H3
InChIKeyZFEJBUBURUULCZ-UHFFFAOYSA-N
XLogP11.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.83
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-nonylphenoxy)-diphenoxy-sulfanylidene-λ5-phosphane
CID 140845535
bis(3-pentylphenoxy)-(2-phenylethylsulfanyl)-sulfanylidene-λ5-phosphane
CID 101318270
benzylsulfanyl-bis(3-propylphenoxy)-sulfanylidene-λ5-phosphane
CID 101318237
bis(4-nonylphenoxy)-sulfanyl-sulfanylidene-lambda5-phosphane
CID 13326367
nonylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 87186209
nonylbenzene;tris(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 173454942
pentadecane;pentadecylbenzene
CID 174970881
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527

Frequently Asked Questions

What is the IUPAC name of benzylsulfanyl-bis(4-heptylphenoxy)-sulfanylidene-λ5-phosphane?
The IUPAC name of benzylsulfanyl-bis(4-heptylphenoxy)-sulfanylidene-λ5-phosphane (CID 101318250) is benzylsulfanyl-bis(4-heptylphenoxy)-sulfanylidene-λ5-phosphane.
What is the SMILES notation for benzylsulfanyl-bis(4-heptylphenoxy)-sulfanylidene-λ5-phosphane?
The canonical SMILES for benzylsulfanyl-bis(4-heptylphenoxy)-sulfanylidene-λ5-phosphane is CCCCCCCc1ccc(OP(=S)(Oc2ccc(CCCCCCC)cc2)SCc2ccccc2)cc1.
What is the InChIKey of benzylsulfanyl-bis(4-heptylphenoxy)-sulfanylidene-λ5-phosphane?
The InChIKey is ZFEJBUBURUULCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45O2PS2/c1-3-5-7-9-12-16-29-20-24-32(25-21-29)34-36(37,38-28-31-18-14-11-15-19-31)35-33-26-22-30(23-27-33)17-13-10-8-6-4-2/h11,14-15,18-27H,3-10,12-13,16-17,28H2,1-2H3.
What are the key properties of benzylsulfanyl-bis(4-heptylphenoxy)-sulfanylidene-λ5-phosphane?
benzylsulfanyl-bis(4-heptylphenoxy)-sulfanylidene-λ5-phosphane has a molecular weight of 568.83 g/mol, XLogP of 11.33, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzylsulfanyl-bis(4-heptylphenoxy)-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 101318250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).