2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(11-sulfanylundecanoic acid)

C49H100O12S4 — CID 173129717

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(11-sulfanylundecanoic acid)
SMILESO=C(O)CCCCCCCCCCS.O=C(O)CCCCCCCCCCS.O=C(O)CCCCCCCCCCS.O=C(O)CCCCCCCCCCS.OCC(CO)(CO)CO
InChIInChI=1S/4C11H22O2S.C5H12O4/c4*12-11(13)9-7-5-3-1-2-4-6-8-10-14;6-1-5(2-7,3-8)4-9/h4*14H,1-10H2,(H,12,13);6-9H,1-4H2
InChIKeyHDHORYNGKXCSMS-UHFFFAOYSA-N
MW1009.59 g/mol
LogP11.99
Rot. Bonds44

About 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(11-sulfanylundecanoic acid)

2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(11-sulfanylundecanoic acid) (PubChem CID 173129717) has the molecular formula C49H100O12S4 and a molecular weight of 1009.59 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(11-sulfanylundecanoic acid).

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(11-sulfanylundecanoic acid)
PubChem CID173129717
Molecular FormulaC49H100O12S4
Molecular Weight1009.59 g/mol
Exact Mass1008.61
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(11-sulfanylundecanoic acid)
SMILESO=C(O)CCCCCCCCCCS.O=C(O)CCCCCCCCCCS.O=C(O)CCCCCCCCCCS.O=C(O)CCCCCCCCCCS.OCC(CO)(CO)CO
InChIInChI=1S/4C11H22O2S.C5H12O4/c4*12-11(13)9-7-5-3-1-2-4-6-8-10-14;6-1-5(2-7,3-8)4-9/h4*14H,1-10H2,(H,12,13);6-9H,1-4H2
InChIKeyHDHORYNGKXCSMS-UHFFFAOYSA-N
XLogP11.99
TPSA230.12 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds44
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001009.59
LogP ≤ 511.99
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-sulfanylbutanoic acid)
CID 161209381
33-sulfanyltritriacontanoic acid
CID 87682826
CID 126646561
CID 126646561
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(3-sulfanylpropanoic acid)
CID 161074725
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid
CID 160622558
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexadecanoic acid)
CID 87424714
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecanoic acid)
CID 86746601
azane;2,2-bis(hydroxymethyl)propane-1,3-diol;octadecanoic acid
CID 172688556
2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid
CID 87271774
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid
CID 158561574
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(hexanoic acid)
CID 173131245
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(butanedioic acid)
CID 173039595

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(11-sulfanylundecanoic acid)?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(11-sulfanylundecanoic acid) (CID 173129717) is 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(11-sulfanylundecanoic acid).
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(11-sulfanylundecanoic acid)?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(11-sulfanylundecanoic acid) is O=C(O)CCCCCCCCCCS.O=C(O)CCCCCCCCCCS.O=C(O)CCCCCCCCCCS.O=C(O)CCCCCCCCCCS.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(11-sulfanylundecanoic acid)?
The InChIKey is HDHORYNGKXCSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/4C11H22O2S.C5H12O4/c4*12-11(13)9-7-5-3-1-2-4-6-8-10-14;6-1-5(2-7,3-8)4-9/h4*14H,1-10H2,(H,12,13);6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(11-sulfanylundecanoic acid)?
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(11-sulfanylundecanoic acid) has a molecular weight of 1009.59 g/mol, XLogP of 11.99, 44 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(11-sulfanylundecanoic acid) is sourced from PubChem (CID 173129717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).