4,5-didecyl-3-phenoxybenzene-1,2-disulfonic acid

C32H50O7S2 — CID 140812901

IUPAC4,5-didecyl-3-phenoxybenzene-1,2-disulfonic acid
SMILESCCCCCCCCCCc1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(Oc2ccccc2)c1CCCCCCCCCC
InChIInChI=1S/C32H50O7S2/c1-3-5-7-9-11-13-15-18-22-27-26-30(40(33,34)35)32(41(36,37)38)31(39-28-23-19-17-20-24-28)29(27)25-21-16-14-12-10-8-6-4-2/h17,19-20,23-24,26H,3-16,18,21-22,25H2,1-2H3,(H,33,34,35)(H,36,37,38)
InChIKeyBCQPZHXDSFBTDB-UHFFFAOYSA-N
MW610.88 g/mol
LogP9.34
Rot. Bonds22

About 4,5-didecyl-3-phenoxybenzene-1,2-disulfonic acid

4,5-didecyl-3-phenoxybenzene-1,2-disulfonic acid (PubChem CID 140812901) has the molecular formula C32H50O7S2 and a molecular weight of 610.88 g/mol. Its IUPAC name is 4,5-didecyl-3-phenoxybenzene-1,2-disulfonic acid.

Molecular Properties

Compound Name4,5-didecyl-3-phenoxybenzene-1,2-disulfonic acid
PubChem CID140812901
Molecular FormulaC32H50O7S2
Molecular Weight610.88 g/mol
Exact Mass610.30
IUPAC Name4,5-didecyl-3-phenoxybenzene-1,2-disulfonic acid
SMILESCCCCCCCCCCc1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(Oc2ccccc2)c1CCCCCCCCCC
InChIInChI=1S/C32H50O7S2/c1-3-5-7-9-11-13-15-18-22-27-26-30(40(33,34)35)32(41(36,37)38)31(39-28-23-19-17-20-24-28)29(27)25-21-16-14-12-10-8-6-4-2/h17,19-20,23-24,26H,3-16,18,21-22,25H2,1-2H3,(H,33,34,35)(H,36,37,38)
InChIKeyBCQPZHXDSFBTDB-UHFFFAOYSA-N
XLogP9.34
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.88
LogP ≤ 59.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4,5-didodecyl-3-phenoxybenzene-1,2-disulfonic acid
CID 57050073
3,4-dioctylnaphthalene-1-sulfonic acid
CID 101318988
3,4-didecylnaphthalene-1-sulfonic acid
CID 101319028
4-heptyl-3-hydroxy-2-phenoxybenzenesulfonic acid
CID 101291696
4-decyl-3-hydroxy-2-phenoxybenzenesulfonic acid
CID 101294940
4-dodecyl-6-phenoxybenzene-1,3-disulfonic acid
CID 101303508
potassium 2-phenoxy-3-sulfo-6-tetradecylphenolate
CID 101297087
sodium 6-hexyl-2-phenoxy-3-sulfophenolate
CID 101291200
sodium 6-heptyl-2-phenoxy-3-sulfophenolate
CID 101291695
sodium 2-octyl-3-phenoxy-4-sulfophenolate
CID 101293670
sodium 4-dodecyl-3-phenoxy-2-sulfophenolate
CID 101295899
potassium 2-phenoxy-6-sulfo-3-tetradecylphenolate
CID 101297100

Frequently Asked Questions

What is the IUPAC name of 4,5-didecyl-3-phenoxybenzene-1,2-disulfonic acid?
The IUPAC name of 4,5-didecyl-3-phenoxybenzene-1,2-disulfonic acid (CID 140812901) is 4,5-didecyl-3-phenoxybenzene-1,2-disulfonic acid.
What is the SMILES notation for 4,5-didecyl-3-phenoxybenzene-1,2-disulfonic acid?
The canonical SMILES for 4,5-didecyl-3-phenoxybenzene-1,2-disulfonic acid is CCCCCCCCCCc1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(Oc2ccccc2)c1CCCCCCCCCC.
What is the InChIKey of 4,5-didecyl-3-phenoxybenzene-1,2-disulfonic acid?
The InChIKey is BCQPZHXDSFBTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O7S2/c1-3-5-7-9-11-13-15-18-22-27-26-30(40(33,34)35)32(41(36,37)38)31(39-28-23-19-17-20-24-28)29(27)25-21-16-14-12-10-8-6-4-2/h17,19-20,23-24,26H,3-16,18,21-22,25H2,1-2H3,(H,33,34,35)(H,36,37,38).
What are the key properties of 4,5-didecyl-3-phenoxybenzene-1,2-disulfonic acid?
4,5-didecyl-3-phenoxybenzene-1,2-disulfonic acid has a molecular weight of 610.88 g/mol, XLogP of 9.34, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-didecyl-3-phenoxybenzene-1,2-disulfonic acid is sourced from PubChem (CID 140812901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).