2,3-bis(methoxycarbonyl)cyclohexane-1-sulfonic acid

C10H16O7S — CID 134222553

IUPAC2,3-bis(methoxycarbonyl)cyclohexane-1-sulfonic acid
SMILESCOC(=O)C1CCCC(S(=O)(=O)O)C1C(=O)OC
InChIInChI=1S/C10H16O7S/c1-16-9(11)6-4-3-5-7(18(13,14)15)8(6)10(12)17-2/h6-8H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyUEWGRPZNFBOBPA-UHFFFAOYSA-N
MW280.30 g/mol
LogP0.01
Rot. Bonds3

About 2,3-bis(methoxycarbonyl)cyclohexane-1-sulfonic acid

2,3-bis(methoxycarbonyl)cyclohexane-1-sulfonic acid (PubChem CID 134222553) has the molecular formula C10H16O7S and a molecular weight of 280.30 g/mol. Its IUPAC name is 2,3-bis(methoxycarbonyl)cyclohexane-1-sulfonic acid.

Molecular Properties

Compound Name2,3-bis(methoxycarbonyl)cyclohexane-1-sulfonic acid
PubChem CID134222553
Molecular FormulaC10H16O7S
Molecular Weight280.30 g/mol
Exact Mass280.06
IUPAC Name2,3-bis(methoxycarbonyl)cyclohexane-1-sulfonic acid
SMILESCOC(=O)C1CCCC(S(=O)(=O)O)C1C(=O)OC
InChIInChI=1S/C10H16O7S/c1-16-9(11)6-4-3-5-7(18(13,14)15)8(6)10(12)17-2/h6-8H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyUEWGRPZNFBOBPA-UHFFFAOYSA-N
XLogP0.01
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.01
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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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(methoxycarbonyl)cyclohexane-1-sulfonic acid?
The IUPAC name of 2,3-bis(methoxycarbonyl)cyclohexane-1-sulfonic acid (CID 134222553) is 2,3-bis(methoxycarbonyl)cyclohexane-1-sulfonic acid.
What is the SMILES notation for 2,3-bis(methoxycarbonyl)cyclohexane-1-sulfonic acid?
The canonical SMILES for 2,3-bis(methoxycarbonyl)cyclohexane-1-sulfonic acid is COC(=O)C1CCCC(S(=O)(=O)O)C1C(=O)OC.
What is the InChIKey of 2,3-bis(methoxycarbonyl)cyclohexane-1-sulfonic acid?
The InChIKey is UEWGRPZNFBOBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O7S/c1-16-9(11)6-4-3-5-7(18(13,14)15)8(6)10(12)17-2/h6-8H,3-5H2,1-2H3,(H,13,14,15).
What are the key properties of 2,3-bis(methoxycarbonyl)cyclohexane-1-sulfonic acid?
2,3-bis(methoxycarbonyl)cyclohexane-1-sulfonic acid has a molecular weight of 280.30 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(methoxycarbonyl)cyclohexane-1-sulfonic acid is sourced from PubChem (CID 134222553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).