3-[2-ethyl-4-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

C19H30O14S3 — CID 123145471

IUPAC3-[2-ethyl-4-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESCCc1c(OCCCS(=O)(=O)O)cc(OCCCS(=O)(=O)O)c(C(=O)OC)c1OCCCS(=O)(=O)O
InChIInChI=1S/C19H30O14S3/c1-3-14-15(31-7-4-10-34(21,22)23)13-16(32-8-5-11-35(24,25)26)17(19(20)30-2)18(14)33-9-6-12-36(27,28)29/h13H,3-12H2,1-2H3,(H,21,22,23)(H,24,25,26)(H,27,28,29)
InChIKeyVABFKJGJEXYROZ-UHFFFAOYSA-N
MW578.64 g/mol
LogP1.01
Rot. Bonds17

About 3-[2-ethyl-4-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

3-[2-ethyl-4-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (PubChem CID 123145471) has the molecular formula C19H30O14S3 and a molecular weight of 578.64 g/mol. Its IUPAC name is 3-[2-ethyl-4-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-ethyl-4-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
PubChem CID123145471
Molecular FormulaC19H30O14S3
Molecular Weight578.64 g/mol
Exact Mass578.08
IUPAC Name3-[2-ethyl-4-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESCCc1c(OCCCS(=O)(=O)O)cc(OCCCS(=O)(=O)O)c(C(=O)OC)c1OCCCS(=O)(=O)O
InChIInChI=1S/C19H30O14S3/c1-3-14-15(31-7-4-10-34(21,22)23)13-16(32-8-5-11-35(24,25)26)17(19(20)30-2)18(14)33-9-6-12-36(27,28)29/h13H,3-12H2,1-2H3,(H,21,22,23)(H,24,25,26)(H,27,28,29)
InChIKeyVABFKJGJEXYROZ-UHFFFAOYSA-N
XLogP1.01
TPSA217.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-4-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[2-ethyl-4-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (CID 123145471) is 3-[2-ethyl-4-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-ethyl-4-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-ethyl-4-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is CCc1c(OCCCS(=O)(=O)O)cc(OCCCS(=O)(=O)O)c(C(=O)OC)c1OCCCS(=O)(=O)O.
What is the InChIKey of 3-[2-ethyl-4-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The InChIKey is VABFKJGJEXYROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O14S3/c1-3-14-15(31-7-4-10-34(21,22)23)13-16(32-8-5-11-35(24,25)26)17(19(20)30-2)18(14)33-9-6-12-36(27,28)29/h13H,3-12H2,1-2H3,(H,21,22,23)(H,24,25,26)(H,27,28,29).
What are the key properties of 3-[2-ethyl-4-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
3-[2-ethyl-4-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid has a molecular weight of 578.64 g/mol, XLogP of 1.01, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-4-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 123145471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).