2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydrate

C10H12O8S — CID 172770358

IUPAC2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydrate
SMILESCOC(=O)c1cccc(C(=O)OC)c1S(=O)(=O)O.O
InChIInChI=1S/C10H10O7S.H2O/c1-16-9(11)6-4-3-5-7(10(12)17-2)8(6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);1H2
InChIKeyIRLVHHRBURVXDD-UHFFFAOYSA-N
MW292.27 g/mol
LogP-0.32
Rot. Bonds3

About 2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydrate

2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydrate (PubChem CID 172770358) has the molecular formula C10H12O8S and a molecular weight of 292.27 g/mol. Its IUPAC name is 2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydrate.

Molecular Properties

Compound Name2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydrate
PubChem CID172770358
Molecular FormulaC10H12O8S
Molecular Weight292.27 g/mol
Exact Mass292.03
IUPAC Name2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydrate
SMILESCOC(=O)c1cccc(C(=O)OC)c1S(=O)(=O)O.O
InChIInChI=1S/C10H10O7S.H2O/c1-16-9(11)6-4-3-5-7(10(12)17-2)8(6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);1H2
InChIKeyIRLVHHRBURVXDD-UHFFFAOYSA-N
XLogP-0.32
TPSA138.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

potassium;2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 173123747
dimethyl 2-tert-butylsulfonylbenzene-1,3-dicarboxylate
CID 15782892
2,6-bis(dimethylphosphanyloxycarbonyl)benzenesulfonic acid
CID 139815429
2,6-bis(phenoxycarbonyl)benzenesulfonic acid
CID 150947003
magnesium;2,3-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 175550804
ethane;2-methoxy-3-methoxycarbonylbenzenesulfonic acid
CID 175529964
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
2-ethyl-6-(3-ethyl-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid
CID 129051103
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 2-hydroxy-3-(methanesulfonamido)benzoate
CID 108783737
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydrate?
The IUPAC name of 2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydrate (CID 172770358) is 2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydrate.
What is the SMILES notation for 2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydrate?
The canonical SMILES for 2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydrate is COC(=O)c1cccc(C(=O)OC)c1S(=O)(=O)O.O.
What is the InChIKey of 2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydrate?
The InChIKey is IRLVHHRBURVXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O7S.H2O/c1-16-9(11)6-4-3-5-7(10(12)17-2)8(6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);1H2.
What are the key properties of 2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydrate?
2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydrate has a molecular weight of 292.27 g/mol, XLogP of -0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydrate is sourced from PubChem (CID 172770358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).