[1,4-dioxo-1,4-di(tetradecoxy)butan-2-yl]sulfamic acid

C32H63NO7S — CID 175574350

IUPAC[1,4-dioxo-1,4-di(tetradecoxy)butan-2-yl]sulfamic acid
SMILESCCCCCCCCCCCCCCOC(=O)CC(NS(=O)(=O)O)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C32H63NO7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-39-31(34)29-30(33-41(36,37)38)32(35)40-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30,33H,3-29H2,1-2H3,(H,36,37,38)
InChIKeyMTDUWCYWZRYJKJ-UHFFFAOYSA-N
MW605.92 g/mol
LogP8.63
Rot. Bonds31

About [1,4-dioxo-1,4-di(tetradecoxy)butan-2-yl]sulfamic acid

[1,4-dioxo-1,4-di(tetradecoxy)butan-2-yl]sulfamic acid (PubChem CID 175574350) has the molecular formula C32H63NO7S and a molecular weight of 605.92 g/mol. Its IUPAC name is [1,4-dioxo-1,4-di(tetradecoxy)butan-2-yl]sulfamic acid.

Molecular Properties

Compound Name[1,4-dioxo-1,4-di(tetradecoxy)butan-2-yl]sulfamic acid
PubChem CID175574350
Molecular FormulaC32H63NO7S
Molecular Weight605.92 g/mol
Exact Mass605.43
IUPAC Name[1,4-dioxo-1,4-di(tetradecoxy)butan-2-yl]sulfamic acid
SMILESCCCCCCCCCCCCCCOC(=O)CC(NS(=O)(=O)O)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C32H63NO7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-39-31(34)29-30(33-41(36,37)38)32(35)40-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30,33H,3-29H2,1-2H3,(H,36,37,38)
InChIKeyMTDUWCYWZRYJKJ-UHFFFAOYSA-N
XLogP8.63
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.92
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[[(2S)-1,4-didodecoxy-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid
CID 101219697
CID 87803052
CID 87803052
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
didocosyl (2S)-2-(tetradecanoylamino)butanedioate
CID 141249623
4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate
CID 141442564
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
CID 175278383
4-hexoxy-2-hexoxycarbonyl-4-oxobutane-1-sulfonic acid
CID 89346031
4-dodecoxy-4-oxobutane-2-sulfonic acid
CID 89364085
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875

Frequently Asked Questions

What is the IUPAC name of [1,4-dioxo-1,4-di(tetradecoxy)butan-2-yl]sulfamic acid?
The IUPAC name of [1,4-dioxo-1,4-di(tetradecoxy)butan-2-yl]sulfamic acid (CID 175574350) is [1,4-dioxo-1,4-di(tetradecoxy)butan-2-yl]sulfamic acid.
What is the SMILES notation for [1,4-dioxo-1,4-di(tetradecoxy)butan-2-yl]sulfamic acid?
The canonical SMILES for [1,4-dioxo-1,4-di(tetradecoxy)butan-2-yl]sulfamic acid is CCCCCCCCCCCCCCOC(=O)CC(NS(=O)(=O)O)C(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of [1,4-dioxo-1,4-di(tetradecoxy)butan-2-yl]sulfamic acid?
The InChIKey is MTDUWCYWZRYJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H63NO7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-39-31(34)29-30(33-41(36,37)38)32(35)40-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30,33H,3-29H2,1-2H3,(H,36,37,38).
What are the key properties of [1,4-dioxo-1,4-di(tetradecoxy)butan-2-yl]sulfamic acid?
[1,4-dioxo-1,4-di(tetradecoxy)butan-2-yl]sulfamic acid has a molecular weight of 605.92 g/mol, XLogP of 8.63, 31 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,4-dioxo-1,4-di(tetradecoxy)butan-2-yl]sulfamic acid is sourced from PubChem (CID 175574350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).