trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid

C6H12O4S — CID 130964743

IUPACtrans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid
SMILESO=S(=O)(O)[C@H]1CCC[C@H](O)C1
InChIInChI=1S/C6H12O4S/c7-5-2-1-3-6(4-5)11(8,9)10/h5-7H,1-4H2,(H,8,9,10)/t5-,6-/m0/s1
InChIKeyYOEBUXVLRTXMEK-WDSKDSINSA-N
MW180.22 g/mol
LogP0.18
Rot. Bonds1

About trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid

trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid (PubChem CID 130964743) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid
PubChem CID130964743
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Nametrans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid
SMILESO=S(=O)(O)[C@H]1CCC[C@H](O)C1
InChIInChI=1S/C6H12O4S/c7-5-2-1-3-6(4-5)11(8,9)10/h5-7H,1-4H2,(H,8,9,10)/t5-,6-/m0/s1
InChIKeyYOEBUXVLRTXMEK-WDSKDSINSA-N
XLogP0.18
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,3S)-3-methylsulfonylcyclohexan-1-ol
CID 96581730
3-(3-sulfocyclohexyl)sulfonylcyclohexane-1-sulfonic acid
CID 89040753
cyclopentanesulfonic acid
CID 15707015
trans-(1R,3R)-cyclohexane-1,3-diol
CID 6950744
cis-(1R,3S)-cyclohexane-1,3-diol
CID 6432741
cyclohexanesulfonic acid;sulfane;dihydrochloride
CID 174267441
3-(4-chlorophenyl)sulfonylcyclohexan-1-ol
CID 106584902
cis-(1S,3R)-cyclohexane-1,3-diol;copper
CID 68514238
potassium cyclohexane-1,3-diol
CID 22067166
cyclopropanesulfonic acid
CID 10419166
3-(trioxidanylsulfanyl)cyclohexane-1-sulfonic acid
CID 140535466
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,6-disulfonic acid
CID 22762071

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid?
The IUPAC name of trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid (CID 130964743) is trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid.
What is the SMILES notation for trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid?
The canonical SMILES for trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid is O=S(=O)(O)[C@H]1CCC[C@H](O)C1.
What is the InChIKey of trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid?
The InChIKey is YOEBUXVLRTXMEK-WDSKDSINSA-N. The full InChI is InChI=1S/C6H12O4S/c7-5-2-1-3-6(4-5)11(8,9)10/h5-7H,1-4H2,(H,8,9,10)/t5-,6-/m0/s1.
What are the key properties of trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid?
trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid has a molecular weight of 180.22 g/mol, XLogP of 0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid is sourced from PubChem (CID 130964743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).