3-[2-ethyl-4-methoxycarbonyl-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

C20H32O14S3 — CID 123633737

IUPAC3-[2-ethyl-4-methoxycarbonyl-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESCCc1c(OCCCS(=O)(=O)O)c(C)c(OCCCS(=O)(=O)O)c(C(=O)OC)c1OCCCS(=O)(=O)O
InChIInChI=1S/C20H32O14S3/c1-4-15-17(32-8-5-11-35(22,23)24)14(2)18(33-9-6-12-36(25,26)27)16(20(21)31-3)19(15)34-10-7-13-37(28,29)30/h4-13H2,1-3H3,(H,22,23,24)(H,25,26,27)(H,28,29,30)
InChIKeyVRECRXOEZRSMPC-UHFFFAOYSA-N
MW592.66 g/mol
LogP1.31
Rot. Bonds17

About 3-[2-ethyl-4-methoxycarbonyl-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

3-[2-ethyl-4-methoxycarbonyl-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (PubChem CID 123633737) has the molecular formula C20H32O14S3 and a molecular weight of 592.66 g/mol. Its IUPAC name is 3-[2-ethyl-4-methoxycarbonyl-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-ethyl-4-methoxycarbonyl-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
PubChem CID123633737
Molecular FormulaC20H32O14S3
Molecular Weight592.66 g/mol
Exact Mass592.10
IUPAC Name3-[2-ethyl-4-methoxycarbonyl-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESCCc1c(OCCCS(=O)(=O)O)c(C)c(OCCCS(=O)(=O)O)c(C(=O)OC)c1OCCCS(=O)(=O)O
InChIInChI=1S/C20H32O14S3/c1-4-15-17(32-8-5-11-35(22,23)24)14(2)18(33-9-6-12-36(25,26)27)16(20(21)31-3)19(15)34-10-7-13-37(28,29)30/h4-13H2,1-3H3,(H,22,23,24)(H,25,26,27)(H,28,29,30)
InChIKeyVRECRXOEZRSMPC-UHFFFAOYSA-N
XLogP1.31
TPSA217.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 51.31
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-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[2-ethyl-4-methoxycarbonyl-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (CID 123633737) is 3-[2-ethyl-4-methoxycarbonyl-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-ethyl-4-methoxycarbonyl-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-ethyl-4-methoxycarbonyl-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is CCc1c(OCCCS(=O)(=O)O)c(C)c(OCCCS(=O)(=O)O)c(C(=O)OC)c1OCCCS(=O)(=O)O.
What is the InChIKey of 3-[2-ethyl-4-methoxycarbonyl-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The InChIKey is VRECRXOEZRSMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O14S3/c1-4-15-17(32-8-5-11-35(22,23)24)14(2)18(33-9-6-12-36(25,26)27)16(20(21)31-3)19(15)34-10-7-13-37(28,29)30/h4-13H2,1-3H3,(H,22,23,24)(H,25,26,27)(H,28,29,30).
What are the key properties of 3-[2-ethyl-4-methoxycarbonyl-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
3-[2-ethyl-4-methoxycarbonyl-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid has a molecular weight of 592.66 g/mol, XLogP of 1.31, 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-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 123633737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).