1,1-dioxothiane-4-carboxylic acid;(1,1-dioxothian-4-yl)methanol;(1,1-dioxothian-4-yl)methyl methanesulfonate

C19H36O12S4 — CID 159668748

IUPAC1,1-dioxothiane-4-carboxylic acid;(1,1-dioxothian-4-yl)methanol;(1,1-dioxothian-4-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCS(=O)(=O)CC1.O=C(O)C1CCS(=O)(=O)CC1.O=S1(=O)CCC(CO)CC1
InChIInChI=1S/C7H14O5S2.C6H10O4S.C6H12O3S/c1-13(8,9)12-6-7-2-4-14(10,11)5-3-7;7-6(8)5-1-3-11(9,10)4-2-5;7-5-6-1-3-10(8,9)4-2-6/h7H,2-6H2,1H3;5H,1-4H2,(H,7,8);6-7H,1-5H2
InChIKeyMTTBGZCSLLFNNC-UHFFFAOYSA-N
MW584.75 g/mol
LogP-0.51
Rot. Bonds5

About 1,1-dioxothiane-4-carboxylic acid;(1,1-dioxothian-4-yl)methanol;(1,1-dioxothian-4-yl)methyl methanesulfonate

1,1-dioxothiane-4-carboxylic acid;(1,1-dioxothian-4-yl)methanol;(1,1-dioxothian-4-yl)methyl methanesulfonate (PubChem CID 159668748) has the molecular formula C19H36O12S4 and a molecular weight of 584.75 g/mol. Its IUPAC name is 1,1-dioxothiane-4-carboxylic acid;(1,1-dioxothian-4-yl)methanol;(1,1-dioxothian-4-yl)methyl methanesulfonate.

Molecular Properties

Compound Name1,1-dioxothiane-4-carboxylic acid;(1,1-dioxothian-4-yl)methanol;(1,1-dioxothian-4-yl)methyl methanesulfonate
PubChem CID159668748
Molecular FormulaC19H36O12S4
Molecular Weight584.75 g/mol
Exact Mass584.11
IUPAC Name1,1-dioxothiane-4-carboxylic acid;(1,1-dioxothian-4-yl)methanol;(1,1-dioxothian-4-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCS(=O)(=O)CC1.O=C(O)C1CCS(=O)(=O)CC1.O=S1(=O)CCC(CO)CC1
InChIInChI=1S/C7H14O5S2.C6H10O4S.C6H12O3S/c1-13(8,9)12-6-7-2-4-14(10,11)5-3-7;7-6(8)5-1-3-11(9,10)4-2-5;7-5-6-1-3-10(8,9)4-2-6/h7H,2-6H2,1H3;5H,1-4H2,(H,7,8);6-7H,1-5H2
InChIKeyMTTBGZCSLLFNNC-UHFFFAOYSA-N
XLogP-0.51
TPSA203.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.75
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxothiane-4-carboxylic acid;(1,1-dioxothian-4-yl)methanol;(1,1-dioxothian-4-yl)methyl methanesulfonate?
The IUPAC name of 1,1-dioxothiane-4-carboxylic acid;(1,1-dioxothian-4-yl)methanol;(1,1-dioxothian-4-yl)methyl methanesulfonate (CID 159668748) is 1,1-dioxothiane-4-carboxylic acid;(1,1-dioxothian-4-yl)methanol;(1,1-dioxothian-4-yl)methyl methanesulfonate.
What is the SMILES notation for 1,1-dioxothiane-4-carboxylic acid;(1,1-dioxothian-4-yl)methanol;(1,1-dioxothian-4-yl)methyl methanesulfonate?
The canonical SMILES for 1,1-dioxothiane-4-carboxylic acid;(1,1-dioxothian-4-yl)methanol;(1,1-dioxothian-4-yl)methyl methanesulfonate is CS(=O)(=O)OCC1CCS(=O)(=O)CC1.O=C(O)C1CCS(=O)(=O)CC1.O=S1(=O)CCC(CO)CC1.
What is the InChIKey of 1,1-dioxothiane-4-carboxylic acid;(1,1-dioxothian-4-yl)methanol;(1,1-dioxothian-4-yl)methyl methanesulfonate?
The InChIKey is MTTBGZCSLLFNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O5S2.C6H10O4S.C6H12O3S/c1-13(8,9)12-6-7-2-4-14(10,11)5-3-7;7-6(8)5-1-3-11(9,10)4-2-5;7-5-6-1-3-10(8,9)4-2-6/h7H,2-6H2,1H3;5H,1-4H2,(H,7,8);6-7H,1-5H2.
What are the key properties of 1,1-dioxothiane-4-carboxylic acid;(1,1-dioxothian-4-yl)methanol;(1,1-dioxothian-4-yl)methyl methanesulfonate?
1,1-dioxothiane-4-carboxylic acid;(1,1-dioxothian-4-yl)methanol;(1,1-dioxothian-4-yl)methyl methanesulfonate has a molecular weight of 584.75 g/mol, XLogP of -0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxothiane-4-carboxylic acid;(1,1-dioxothian-4-yl)methanol;(1,1-dioxothian-4-yl)methyl methanesulfonate is sourced from PubChem (CID 159668748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).