nonylbenzene;tris(trihydroxy(sulfanylidene)-λ5-phosphane)

C45H81O9P3S3 — CID 173454942

IUPACnonylbenzene;tris(trihydroxy(sulfanylidene)-λ5-phosphane)
SMILESCCCCCCCCCc1ccccc1.CCCCCCCCCc1ccccc1.CCCCCCCCCc1ccccc1.OP(O)(O)=S.OP(O)(O)=S.OP(O)(O)=S
InChIInChI=1S/3C15H24.3H3O3PS/c3*1-2-3-4-5-6-7-9-12-15-13-10-8-11-14-15;3*1-4(2,3)5/h3*8,10-11,13-14H,2-7,9,12H2,1H3;3*(H3,1,2,3,5)
InChIKeyHNSWGJABSPUWQJ-UHFFFAOYSA-N
MW955.26 g/mol
LogP12.50
Rot. Bonds24

About nonylbenzene;tris(trihydroxy(sulfanylidene)-λ5-phosphane)

nonylbenzene;tris(trihydroxy(sulfanylidene)-λ5-phosphane) (PubChem CID 173454942) has the molecular formula C45H81O9P3S3 and a molecular weight of 955.26 g/mol. Its IUPAC name is nonylbenzene;tris(trihydroxy(sulfanylidene)-λ5-phosphane).

Molecular Properties

Compound Namenonylbenzene;tris(trihydroxy(sulfanylidene)-λ5-phosphane)
PubChem CID173454942
Molecular FormulaC45H81O9P3S3
Molecular Weight955.26 g/mol
Exact Mass954.43
IUPAC Namenonylbenzene;tris(trihydroxy(sulfanylidene)-λ5-phosphane)
SMILESCCCCCCCCCc1ccccc1.CCCCCCCCCc1ccccc1.CCCCCCCCCc1ccccc1.OP(O)(O)=S.OP(O)(O)=S.OP(O)(O)=S
InChIInChI=1S/3C15H24.3H3O3PS/c3*1-2-3-4-5-6-7-9-12-15-13-10-8-11-14-15;3*1-4(2,3)5/h3*8,10-11,13-14H,2-7,9,12H2,1H3;3*(H3,1,2,3,5)
InChIKeyHNSWGJABSPUWQJ-UHFFFAOYSA-N
XLogP12.50
TPSA182.07 Ų
H-Bond Donors9
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.26
LogP ≤ 512.50
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 103

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

nonylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 87186209
docosylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
CID 175022672
dodecylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
CID 173455450
hexylbenzene;hydrogen peroxide
CID 90001206
octaoctacontylbenzene
CID 165359374
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
pentanonacontylbenzene
CID 165359347
dodecylbenzene;sulfane
CID 20560423
CID 67791041
CID 67791041
azane;tetradecylbenzene
CID 70503489

Frequently Asked Questions

What is the IUPAC name of nonylbenzene;tris(trihydroxy(sulfanylidene)-λ5-phosphane)?
The IUPAC name of nonylbenzene;tris(trihydroxy(sulfanylidene)-λ5-phosphane) (CID 173454942) is nonylbenzene;tris(trihydroxy(sulfanylidene)-λ5-phosphane).
What is the SMILES notation for nonylbenzene;tris(trihydroxy(sulfanylidene)-λ5-phosphane)?
The canonical SMILES for nonylbenzene;tris(trihydroxy(sulfanylidene)-λ5-phosphane) is CCCCCCCCCc1ccccc1.CCCCCCCCCc1ccccc1.CCCCCCCCCc1ccccc1.OP(O)(O)=S.OP(O)(O)=S.OP(O)(O)=S.
What is the InChIKey of nonylbenzene;tris(trihydroxy(sulfanylidene)-λ5-phosphane)?
The InChIKey is HNSWGJABSPUWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H24.3H3O3PS/c3*1-2-3-4-5-6-7-9-12-15-13-10-8-11-14-15;3*1-4(2,3)5/h3*8,10-11,13-14H,2-7,9,12H2,1H3;3*(H3,1,2,3,5).
What are the key properties of nonylbenzene;tris(trihydroxy(sulfanylidene)-λ5-phosphane)?
nonylbenzene;tris(trihydroxy(sulfanylidene)-λ5-phosphane) has a molecular weight of 955.26 g/mol, XLogP of 12.50, 24 rotatable bonds, 9 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonylbenzene;tris(trihydroxy(sulfanylidene)-λ5-phosphane) is sourced from PubChem (CID 173454942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).