2-sulfooxycyclohexane-1-sulfonic acid

C6H12O7S2 — CID 23372317

IUPAC2-sulfooxycyclohexane-1-sulfonic acid
SMILESO=S(=O)(O)OC1CCCCC1S(=O)(=O)O
InChIInChI=1S/C6H12O7S2/c7-14(8,9)6-4-2-1-3-5(6)13-15(10,11)12/h5-6H,1-4H2,(H,7,8,9)(H,10,11,12)
InChIKeyQPGWAAZSWQMCBP-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.00
Rot. Bonds3

About 2-sulfooxycyclohexane-1-sulfonic acid

2-sulfooxycyclohexane-1-sulfonic acid (PubChem CID 23372317) has the molecular formula C6H12O7S2 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-sulfooxycyclohexane-1-sulfonic acid.

Molecular Properties

Compound Name2-sulfooxycyclohexane-1-sulfonic acid
PubChem CID23372317
Molecular FormulaC6H12O7S2
Molecular Weight260.29 g/mol
Exact Mass260.00
IUPAC Name2-sulfooxycyclohexane-1-sulfonic acid
SMILESO=S(=O)(O)OC1CCCCC1S(=O)(=O)O
InChIInChI=1S/C6H12O7S2/c7-14(8,9)6-4-2-1-3-5(6)13-15(10,11)12/h5-6H,1-4H2,(H,7,8,9)(H,10,11,12)
InChIKeyQPGWAAZSWQMCBP-UHFFFAOYSA-N
XLogP0.00
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(methoxycarbonyl)cyclohexane-1-sulfonic acid
CID 134222553
2-chlorocyclopentane-1-sulfonic acid
CID 23054186
cyclopentanesulfonic acid
CID 15707015
cyclohexylcyclohexane;sulfuric acid
CID 67093853
(2-methylsulfonylcyclopentyl) trifluoromethanesulfonate
CID 102621211
2-formylcyclopentane-1-sulfonic acid
CID 175442125
(2,2-diaminocyclohexyl) hydrogen sulfate
CID 155182991
(4-hydroxyoxan-3-yl) hydrogen sulfate
CID 58899224
2-but-2-ynylcyclohexane-1-sulfonic acid
CID 87128555
cis-(1S,2R)-2-hydroxycyclohexane-1-sulfonyl chloride
CID 98123735
5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid
CID 89385600
cerium;sulfuric acid
CID 45051640

Frequently Asked Questions

What is the IUPAC name of 2-sulfooxycyclohexane-1-sulfonic acid?
The IUPAC name of 2-sulfooxycyclohexane-1-sulfonic acid (CID 23372317) is 2-sulfooxycyclohexane-1-sulfonic acid.
What is the SMILES notation for 2-sulfooxycyclohexane-1-sulfonic acid?
The canonical SMILES for 2-sulfooxycyclohexane-1-sulfonic acid is O=S(=O)(O)OC1CCCCC1S(=O)(=O)O.
What is the InChIKey of 2-sulfooxycyclohexane-1-sulfonic acid?
The InChIKey is QPGWAAZSWQMCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O7S2/c7-14(8,9)6-4-2-1-3-5(6)13-15(10,11)12/h5-6H,1-4H2,(H,7,8,9)(H,10,11,12).
What are the key properties of 2-sulfooxycyclohexane-1-sulfonic acid?
2-sulfooxycyclohexane-1-sulfonic acid has a molecular weight of 260.29 g/mol, XLogP of 0.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfooxycyclohexane-1-sulfonic acid is sourced from PubChem (CID 23372317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).