bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) ethane-1,1-disulfonate

C22H38O6S2 — CID 89483595

IUPACbis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) ethane-1,1-disulfonate
SMILESCC(S(=O)(=O)OC1CCC2CCCCC2C1)S(=O)(=O)OC1CCC2CCCCC2C1
InChIInChI=1S/C22H38O6S2/c1-16(29(23,24)27-21-12-10-17-6-2-4-8-19(17)14-21)30(25,26)28-22-13-11-18-7-3-5-9-20(18)15-22/h16-22H,2-15H2,1H3
InChIKeyNVRCPKNRUNMPHI-UHFFFAOYSA-N
MW462.67 g/mol
LogP4.74
Rot. Bonds6

About bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) ethane-1,1-disulfonate

bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) ethane-1,1-disulfonate (PubChem CID 89483595) has the molecular formula C22H38O6S2 and a molecular weight of 462.67 g/mol. Its IUPAC name is bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) ethane-1,1-disulfonate.

Molecular Properties

Compound Namebis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) ethane-1,1-disulfonate
PubChem CID89483595
Molecular FormulaC22H38O6S2
Molecular Weight462.67 g/mol
Exact Mass462.21
IUPAC Namebis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) ethane-1,1-disulfonate
SMILESCC(S(=O)(=O)OC1CCC2CCCCC2C1)S(=O)(=O)OC1CCC2CCCCC2C1
InChIInChI=1S/C22H38O6S2/c1-16(29(23,24)27-21-12-10-17-6-2-4-8-19(17)14-21)30(25,26)28-22-13-11-18-7-3-5-9-20(18)15-22/h16-22H,2-15H2,1H3
InChIKeyNVRCPKNRUNMPHI-UHFFFAOYSA-N
XLogP4.74
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.67
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) ethane-1,1-disulfonate?
The IUPAC name of bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) ethane-1,1-disulfonate (CID 89483595) is bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) ethane-1,1-disulfonate.
What is the SMILES notation for bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) ethane-1,1-disulfonate?
The canonical SMILES for bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) ethane-1,1-disulfonate is CC(S(=O)(=O)OC1CCC2CCCCC2C1)S(=O)(=O)OC1CCC2CCCCC2C1.
What is the InChIKey of bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) ethane-1,1-disulfonate?
The InChIKey is NVRCPKNRUNMPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O6S2/c1-16(29(23,24)27-21-12-10-17-6-2-4-8-19(17)14-21)30(25,26)28-22-13-11-18-7-3-5-9-20(18)15-22/h16-22H,2-15H2,1H3.
What are the key properties of bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) ethane-1,1-disulfonate?
bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) ethane-1,1-disulfonate has a molecular weight of 462.67 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) ethane-1,1-disulfonate is sourced from PubChem (CID 89483595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).