[bis(2-nonylphenyl)-λ4-sulfanylidene]-dihydroxy-sulfanyl-λ5-phosphane

C30H49O2PS2 — CID 173067914

IUPAC[bis(2-nonylphenyl)-λ4-sulfanylidene]-dihydroxy-sulfanyl-λ5-phosphane
SMILESCCCCCCCCCc1ccccc1S(c1ccccc1CCCCCCCCC)=P(O)(O)S
InChIInChI=1S/C30H49O2PS2/c1-3-5-7-9-11-13-15-21-27-23-17-19-25-29(27)35(33(31,32)34)30-26-20-18-24-28(30)22-16-14-12-10-8-6-4-2/h17-20,23-26,31-32,34H,3-16,21-22H2,1-2H3
InChIKeyDMKUHAYPNZPQNI-UHFFFAOYSA-N
MW536.83 g/mol
LogP9.90
Rot. Bonds18

About [bis(2-nonylphenyl)-λ4-sulfanylidene]-dihydroxy-sulfanyl-λ5-phosphane

[bis(2-nonylphenyl)-λ4-sulfanylidene]-dihydroxy-sulfanyl-λ5-phosphane (PubChem CID 173067914) has the molecular formula C30H49O2PS2 and a molecular weight of 536.83 g/mol. Its IUPAC name is [bis(2-nonylphenyl)-λ4-sulfanylidene]-dihydroxy-sulfanyl-λ5-phosphane.

Molecular Properties

Compound Name[bis(2-nonylphenyl)-λ4-sulfanylidene]-dihydroxy-sulfanyl-λ5-phosphane
PubChem CID173067914
Molecular FormulaC30H49O2PS2
Molecular Weight536.83 g/mol
Exact Mass536.29
IUPAC Name[bis(2-nonylphenyl)-λ4-sulfanylidene]-dihydroxy-sulfanyl-λ5-phosphane
SMILESCCCCCCCCCc1ccccc1S(c1ccccc1CCCCCCCCC)=P(O)(O)S
InChIInChI=1S/C30H49O2PS2/c1-3-5-7-9-11-13-15-21-27-23-17-19-25-29(27)35(33(31,32)34)30-26-20-18-24-28(30)22-16-14-12-10-8-6-4-2/h17-20,23-26,31-32,34H,3-16,21-22H2,1-2H3
InChIKeyDMKUHAYPNZPQNI-UHFFFAOYSA-N
XLogP9.90
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.83
LogP ≤ 59.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-dodecylbenzenesulfinic acid
CID 15610301
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
1,2-dioctylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
CID 173024798
1,2-di(tridecyl)benzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
CID 173300670
1,2-dihexylbenzene;hydrate
CID 172833093
2-dodecylphenol;phosphoric acid
CID 67396083
2-dodecylphenol
CID 160834917
1,2-didecylbenzene;phosphonous acid
CID 70526437

Frequently Asked Questions

What is the IUPAC name of [bis(2-nonylphenyl)-λ4-sulfanylidene]-dihydroxy-sulfanyl-λ5-phosphane?
The IUPAC name of [bis(2-nonylphenyl)-λ4-sulfanylidene]-dihydroxy-sulfanyl-λ5-phosphane (CID 173067914) is [bis(2-nonylphenyl)-λ4-sulfanylidene]-dihydroxy-sulfanyl-λ5-phosphane.
What is the SMILES notation for [bis(2-nonylphenyl)-λ4-sulfanylidene]-dihydroxy-sulfanyl-λ5-phosphane?
The canonical SMILES for [bis(2-nonylphenyl)-λ4-sulfanylidene]-dihydroxy-sulfanyl-λ5-phosphane is CCCCCCCCCc1ccccc1S(c1ccccc1CCCCCCCCC)=P(O)(O)S.
What is the InChIKey of [bis(2-nonylphenyl)-λ4-sulfanylidene]-dihydroxy-sulfanyl-λ5-phosphane?
The InChIKey is DMKUHAYPNZPQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49O2PS2/c1-3-5-7-9-11-13-15-21-27-23-17-19-25-29(27)35(33(31,32)34)30-26-20-18-24-28(30)22-16-14-12-10-8-6-4-2/h17-20,23-26,31-32,34H,3-16,21-22H2,1-2H3.
What are the key properties of [bis(2-nonylphenyl)-λ4-sulfanylidene]-dihydroxy-sulfanyl-λ5-phosphane?
[bis(2-nonylphenyl)-λ4-sulfanylidene]-dihydroxy-sulfanyl-λ5-phosphane has a molecular weight of 536.83 g/mol, XLogP of 9.90, 18 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(2-nonylphenyl)-λ4-sulfanylidene]-dihydroxy-sulfanyl-λ5-phosphane is sourced from PubChem (CID 173067914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).