4-sulfanylbutane-1-sulfonic acid;2-(12-sulfanyldodecyl)butanedioic acid;2-sulfanylethanesulfonic acid;3-sulfanylpropane-1-sulfonic acid

C25H54O13S7 — CID 173435111

IUPAC4-sulfanylbutane-1-sulfonic acid;2-(12-sulfanyldodecyl)butanedioic acid;2-sulfanylethanesulfonic acid;3-sulfanylpropane-1-sulfonic acid
SMILESO=C(O)CC(CCCCCCCCCCCCS)C(=O)O.O=S(=O)(O)CCCCS.O=S(=O)(O)CCCS.O=S(=O)(O)CCS
InChIInChI=1S/C16H30O4S.C4H10O3S2.C3H8O3S2.C2H6O3S2/c17-15(18)13-14(16(19)20)11-9-7-5-3-1-2-4-6-8-10-12-21;5-9(6,7)4-2-1-3-8;4-8(5,6)3-1-2-7;3-7(4,5)2-1-6/h14,21H,1-13H2,(H,17,18)(H,19,20);8H,1-4H2,(H,5,6,7);7H,1-3H2,(H,4,5,6);6H,1-2H2,(H,3,4,5)
InChIKeyOLUHJMKAMHYDMK-UHFFFAOYSA-N
MW787.16 g/mol
LogP4.97
Rot. Bonds24

About 4-sulfanylbutane-1-sulfonic acid;2-(12-sulfanyldodecyl)butanedioic acid;2-sulfanylethanesulfonic acid;3-sulfanylpropane-1-sulfonic acid

4-sulfanylbutane-1-sulfonic acid;2-(12-sulfanyldodecyl)butanedioic acid;2-sulfanylethanesulfonic acid;3-sulfanylpropane-1-sulfonic acid (PubChem CID 173435111) has the molecular formula C25H54O13S7 and a molecular weight of 787.16 g/mol. Its IUPAC name is 4-sulfanylbutane-1-sulfonic acid;2-(12-sulfanyldodecyl)butanedioic acid;2-sulfanylethanesulfonic acid;3-sulfanylpropane-1-sulfonic acid.

Molecular Properties

Compound Name4-sulfanylbutane-1-sulfonic acid;2-(12-sulfanyldodecyl)butanedioic acid;2-sulfanylethanesulfonic acid;3-sulfanylpropane-1-sulfonic acid
PubChem CID173435111
Molecular FormulaC25H54O13S7
Molecular Weight787.16 g/mol
Exact Mass786.16
IUPAC Name4-sulfanylbutane-1-sulfonic acid;2-(12-sulfanyldodecyl)butanedioic acid;2-sulfanylethanesulfonic acid;3-sulfanylpropane-1-sulfonic acid
SMILESO=C(O)CC(CCCCCCCCCCCCS)C(=O)O.O=S(=O)(O)CCCCS.O=S(=O)(O)CCCS.O=S(=O)(O)CCS
InChIInChI=1S/C16H30O4S.C4H10O3S2.C3H8O3S2.C2H6O3S2/c17-15(18)13-14(16(19)20)11-9-7-5-3-1-2-4-6-8-10-12-21;5-9(6,7)4-2-1-3-8;4-8(5,6)3-1-2-7;3-7(4,5)2-1-6/h14,21H,1-13H2,(H,17,18)(H,19,20);8H,1-4H2,(H,5,6,7);7H,1-3H2,(H,4,5,6);6H,1-2H2,(H,3,4,5)
InChIKeyOLUHJMKAMHYDMK-UHFFFAOYSA-N
XLogP4.97
TPSA237.71 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.16
LogP ≤ 54.97
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(12-sulfododecyl)butanedioic acid
CID 156703555
nonane-1,2,8,9-tetracarboxylic acid
CID 139878415
heptane-1,2,7-tricarboxylic acid
CID 86256210
heptadecane-1,2,17-tricarboxylic acid
CID 174547232
2-(8-sulfoperoxyoctyl)butanedioic acid
CID 151386876
(2R)-2-dodecylbutanedioic acid
CID 98461760
2-hexadecylbutanedioic acid;octadecane
CID 174480572
2-hexyl-8-sulfanyloctanoic acid
CID 20559914
CID 87764035
CID 87764035
2-chloro-11-sulfoundecanoic acid
CID 121217362
2-(5-methylhexyl)butanedioic acid
CID 174966499
2-(6-sulfanylhexyl)propanedioic acid
CID 87624256

Frequently Asked Questions

What is the IUPAC name of 4-sulfanylbutane-1-sulfonic acid;2-(12-sulfanyldodecyl)butanedioic acid;2-sulfanylethanesulfonic acid;3-sulfanylpropane-1-sulfonic acid?
The IUPAC name of 4-sulfanylbutane-1-sulfonic acid;2-(12-sulfanyldodecyl)butanedioic acid;2-sulfanylethanesulfonic acid;3-sulfanylpropane-1-sulfonic acid (CID 173435111) is 4-sulfanylbutane-1-sulfonic acid;2-(12-sulfanyldodecyl)butanedioic acid;2-sulfanylethanesulfonic acid;3-sulfanylpropane-1-sulfonic acid.
What is the SMILES notation for 4-sulfanylbutane-1-sulfonic acid;2-(12-sulfanyldodecyl)butanedioic acid;2-sulfanylethanesulfonic acid;3-sulfanylpropane-1-sulfonic acid?
The canonical SMILES for 4-sulfanylbutane-1-sulfonic acid;2-(12-sulfanyldodecyl)butanedioic acid;2-sulfanylethanesulfonic acid;3-sulfanylpropane-1-sulfonic acid is O=C(O)CC(CCCCCCCCCCCCS)C(=O)O.O=S(=O)(O)CCCCS.O=S(=O)(O)CCCS.O=S(=O)(O)CCS.
What is the InChIKey of 4-sulfanylbutane-1-sulfonic acid;2-(12-sulfanyldodecyl)butanedioic acid;2-sulfanylethanesulfonic acid;3-sulfanylpropane-1-sulfonic acid?
The InChIKey is OLUHJMKAMHYDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4S.C4H10O3S2.C3H8O3S2.C2H6O3S2/c17-15(18)13-14(16(19)20)11-9-7-5-3-1-2-4-6-8-10-12-21;5-9(6,7)4-2-1-3-8;4-8(5,6)3-1-2-7;3-7(4,5)2-1-6/h14,21H,1-13H2,(H,17,18)(H,19,20);8H,1-4H2,(H,5,6,7);7H,1-3H2,(H,4,5,6);6H,1-2H2,(H,3,4,5).
What are the key properties of 4-sulfanylbutane-1-sulfonic acid;2-(12-sulfanyldodecyl)butanedioic acid;2-sulfanylethanesulfonic acid;3-sulfanylpropane-1-sulfonic acid?
4-sulfanylbutane-1-sulfonic acid;2-(12-sulfanyldodecyl)butanedioic acid;2-sulfanylethanesulfonic acid;3-sulfanylpropane-1-sulfonic acid has a molecular weight of 787.16 g/mol, XLogP of 4.97, 24 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylbutane-1-sulfonic acid;2-(12-sulfanyldodecyl)butanedioic acid;2-sulfanylethanesulfonic acid;3-sulfanylpropane-1-sulfonic acid is sourced from PubChem (CID 173435111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).