sodium 4-[4,6-bis(butoxycarbonyl)-6-methyloctan-2-yl]benzenesulfonate

C25H39NaO7S — CID 58819383

IUPACsodium 4-[4,6-bis(butoxycarbonyl)-6-methyloctan-2-yl]benzenesulfonate
SMILESCCCCOC(=O)C(CC(C)c1ccc(S(=O)(=O)[O-])cc1)CC(C)(CC)C(=O)OCCCC.[Na+]
InChIInChI=1S/C25H40O7S.Na/c1-6-9-15-31-23(26)21(18-25(5,8-3)24(27)32-16-10-7-2)17-19(4)20-11-13-22(14-12-20)33(28,29)30;/h11-14,19,21H,6-10,15-18H2,1-5H3,(H,28,29,30);/q;+1/p-1
InChIKeyWRYVVIHKIKWRCP-UHFFFAOYSA-M
MW506.64 g/mol
LogP2.20
Rot. Bonds15

About sodium 4-[4,6-bis(butoxycarbonyl)-6-methyloctan-2-yl]benzenesulfonate

sodium 4-[4,6-bis(butoxycarbonyl)-6-methyloctan-2-yl]benzenesulfonate (PubChem CID 58819383) has the molecular formula C25H39NaO7S and a molecular weight of 506.64 g/mol. Its IUPAC name is sodium 4-[4,6-bis(butoxycarbonyl)-6-methyloctan-2-yl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[4,6-bis(butoxycarbonyl)-6-methyloctan-2-yl]benzenesulfonate
PubChem CID58819383
Molecular FormulaC25H39NaO7S
Molecular Weight506.64 g/mol
Exact Mass506.23
IUPAC Namesodium 4-[4,6-bis(butoxycarbonyl)-6-methyloctan-2-yl]benzenesulfonate
SMILESCCCCOC(=O)C(CC(C)c1ccc(S(=O)(=O)[O-])cc1)CC(C)(CC)C(=O)OCCCC.[Na+]
InChIInChI=1S/C25H40O7S.Na/c1-6-9-15-31-23(26)21(18-25(5,8-3)24(27)32-16-10-7-2)17-19(4)20-11-13-22(14-12-20)33(28,29)30;/h11-14,19,21H,6-10,15-18H2,1-5H3,(H,28,29,30);/q;+1/p-1
InChIKeyWRYVVIHKIKWRCP-UHFFFAOYSA-M
XLogP2.20
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 sodium 4-[4,6-bis(butoxycarbonyl)-6-methyloctan-2-yl]benzenesulfonate?
The IUPAC name of sodium 4-[4,6-bis(butoxycarbonyl)-6-methyloctan-2-yl]benzenesulfonate (CID 58819383) is sodium 4-[4,6-bis(butoxycarbonyl)-6-methyloctan-2-yl]benzenesulfonate.
What is the SMILES notation for sodium 4-[4,6-bis(butoxycarbonyl)-6-methyloctan-2-yl]benzenesulfonate?
The canonical SMILES for sodium 4-[4,6-bis(butoxycarbonyl)-6-methyloctan-2-yl]benzenesulfonate is CCCCOC(=O)C(CC(C)c1ccc(S(=O)(=O)[O-])cc1)CC(C)(CC)C(=O)OCCCC.[Na+].
What is the InChIKey of sodium 4-[4,6-bis(butoxycarbonyl)-6-methyloctan-2-yl]benzenesulfonate?
The InChIKey is WRYVVIHKIKWRCP-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H40O7S.Na/c1-6-9-15-31-23(26)21(18-25(5,8-3)24(27)32-16-10-7-2)17-19(4)20-11-13-22(14-12-20)33(28,29)30;/h11-14,19,21H,6-10,15-18H2,1-5H3,(H,28,29,30);/q;+1/p-1.
What are the key properties of sodium 4-[4,6-bis(butoxycarbonyl)-6-methyloctan-2-yl]benzenesulfonate?
sodium 4-[4,6-bis(butoxycarbonyl)-6-methyloctan-2-yl]benzenesulfonate has a molecular weight of 506.64 g/mol, XLogP of 2.20, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[4,6-bis(butoxycarbonyl)-6-methyloctan-2-yl]benzenesulfonate is sourced from PubChem (CID 58819383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).