1-(2-bicyclo[2.2.1]heptanylsulfanyl)propane-2-sulfonate

C10H17O3S2- — CID 156663628

IUPAC1-(2-bicyclo[2.2.1]heptanylsulfanyl)propane-2-sulfonate
SMILESCC(CSC1CC2CCC1C2)S(=O)(=O)[O-]
InChIInChI=1S/C10H18O3S2/c1-7(15(11,12)13)6-14-10-5-8-2-3-9(10)4-8/h7-10H,2-6H2,1H3,(H,11,12,13)/p-1
InChIKeyGDJCTCPJPLHUHS-UHFFFAOYSA-M
MW249.38 g/mol
LogP1.84
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]heptanylsulfanyl)propane-2-sulfonate

1-(2-bicyclo[2.2.1]heptanylsulfanyl)propane-2-sulfonate (PubChem CID 156663628) has the molecular formula C10H17O3S2- and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanylsulfanyl)propane-2-sulfonate.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanylsulfanyl)propane-2-sulfonate
PubChem CID156663628
Molecular FormulaC10H17O3S2-
Molecular Weight249.38 g/mol
Exact Mass249.06
IUPAC Name1-(2-bicyclo[2.2.1]heptanylsulfanyl)propane-2-sulfonate
SMILESCC(CSC1CC2CCC1C2)S(=O)(=O)[O-]
InChIInChI=1S/C10H18O3S2/c1-7(15(11,12)13)6-14-10-5-8-2-3-9(10)4-8/h7-10H,2-6H2,1H3,(H,11,12,13)/p-1
InChIKeyGDJCTCPJPLHUHS-UHFFFAOYSA-M
XLogP1.84
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-nitrososulfanylbicyclo[2.2.1]heptane
CID 162522476
(1R,2R,4R)-2-propan-2-ylsulfonylbicyclo[2.2.1]heptane
CID 98304426
bis(2-bicyclo[2.2.1]heptanylsulfanyl)methanethione
CID 87474944
1-(2-bicyclo[2.2.1]heptanylsulfinyl)propan-2-amine
CID 130494839
2-(2-bicyclo[2.2.1]heptanyl)-1,2,2-trifluoroethanesulfonate
CID 59628556
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]ethanesulfonamide
CID 4078136
2-(2-bicyclo[2.2.1]heptanylsulfanyl)-2-methylpropan-1-ol
CID 130708735
2-(2-bicyclo[2.2.1]heptanylsulfanyl)-2-methylpropanoic acid
CID 130494260
2-(2-deuteriopropan-2-yl)bicyclo[2.2.1]heptane
CID 59907316
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylsulfonylethanamine
CID 63683685
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(methylamino)propane-2-sulfonamide
CID 106059663
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(propan-2-ylamino)propane-2-sulfonamide
CID 106059659

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanylsulfanyl)propane-2-sulfonate?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanylsulfanyl)propane-2-sulfonate (CID 156663628) is 1-(2-bicyclo[2.2.1]heptanylsulfanyl)propane-2-sulfonate.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanylsulfanyl)propane-2-sulfonate?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanylsulfanyl)propane-2-sulfonate is CC(CSC1CC2CCC1C2)S(=O)(=O)[O-].
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanylsulfanyl)propane-2-sulfonate?
The InChIKey is GDJCTCPJPLHUHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18O3S2/c1-7(15(11,12)13)6-14-10-5-8-2-3-9(10)4-8/h7-10H,2-6H2,1H3,(H,11,12,13)/p-1.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanylsulfanyl)propane-2-sulfonate?
1-(2-bicyclo[2.2.1]heptanylsulfanyl)propane-2-sulfonate has a molecular weight of 249.38 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanylsulfanyl)propane-2-sulfonate is sourced from PubChem (CID 156663628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).