1-O-naphthalen-1-yl 1-O'-propan-2-yl pentane-1,1-disulfonate

C18H24O6S2 — CID 174257526

IUPAC1-O-naphthalen-1-yl 1-O'-propan-2-yl pentane-1,1-disulfonate
SMILESCCCCC(S(=O)(=O)Oc1cccc2ccccc12)S(=O)(=O)OC(C)C
InChIInChI=1S/C18H24O6S2/c1-4-5-13-18(25(19,20)23-14(2)3)26(21,22)24-17-12-8-10-15-9-6-7-11-16(15)17/h6-12,14,18H,4-5,13H2,1-3H3
InChIKeyMLSGEJPIDIFPIX-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.82
Rot. Bonds9

About 1-O-naphthalen-1-yl 1-O'-propan-2-yl pentane-1,1-disulfonate

1-O-naphthalen-1-yl 1-O'-propan-2-yl pentane-1,1-disulfonate (PubChem CID 174257526) has the molecular formula C18H24O6S2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-O-naphthalen-1-yl 1-O'-propan-2-yl pentane-1,1-disulfonate.

Molecular Properties

Compound Name1-O-naphthalen-1-yl 1-O'-propan-2-yl pentane-1,1-disulfonate
PubChem CID174257526
Molecular FormulaC18H24O6S2
Molecular Weight400.52 g/mol
Exact Mass400.10
IUPAC Name1-O-naphthalen-1-yl 1-O'-propan-2-yl pentane-1,1-disulfonate
SMILESCCCCC(S(=O)(=O)Oc1cccc2ccccc12)S(=O)(=O)OC(C)C
InChIInChI=1S/C18H24O6S2/c1-4-5-13-18(25(19,20)23-14(2)3)26(21,22)24-17-12-8-10-15-9-6-7-11-16(15)17/h6-12,14,18H,4-5,13H2,1-3H3
InChIKeyMLSGEJPIDIFPIX-UHFFFAOYSA-N
XLogP3.82
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.82
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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Related Compounds

naphthalen-1-yl pentane-1-sulfonate;neodymium
CID 174595330
naphthalen-1-yl pentadecane-1-sulfonate
CID 87678108
butyl naphthalen-1-yl sulfate
CID 154488689
calcium;hydride;naphthalen-1-yl dodecane-1-sulfonate
CID 174591731
sodium;dodecane-1-sulfonate;propan-2-yl naphthalene-1-sulfonate
CID 159550616
1-butoxynaphthalene
CID 13262700
naphthalen-1-yl sulfamate
CID 25056076
1-fluorosulfonyloxynaphthalene
CID 14897549
1-(2-propylsulfonylethoxy)naphthalene
CID 106732634
sodium;formaldehyde;naphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate
CID 174934330
2-methyl-1-naphthalen-1-yldecan-1-one
CID 90112033
1-decan-5-ylnaphthalene
CID 14029915

Frequently Asked Questions

What is the IUPAC name of 1-O-naphthalen-1-yl 1-O'-propan-2-yl pentane-1,1-disulfonate?
The IUPAC name of 1-O-naphthalen-1-yl 1-O'-propan-2-yl pentane-1,1-disulfonate (CID 174257526) is 1-O-naphthalen-1-yl 1-O'-propan-2-yl pentane-1,1-disulfonate.
What is the SMILES notation for 1-O-naphthalen-1-yl 1-O'-propan-2-yl pentane-1,1-disulfonate?
The canonical SMILES for 1-O-naphthalen-1-yl 1-O'-propan-2-yl pentane-1,1-disulfonate is CCCCC(S(=O)(=O)Oc1cccc2ccccc12)S(=O)(=O)OC(C)C.
What is the InChIKey of 1-O-naphthalen-1-yl 1-O'-propan-2-yl pentane-1,1-disulfonate?
The InChIKey is MLSGEJPIDIFPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6S2/c1-4-5-13-18(25(19,20)23-14(2)3)26(21,22)24-17-12-8-10-15-9-6-7-11-16(15)17/h6-12,14,18H,4-5,13H2,1-3H3.
What are the key properties of 1-O-naphthalen-1-yl 1-O'-propan-2-yl pentane-1,1-disulfonate?
1-O-naphthalen-1-yl 1-O'-propan-2-yl pentane-1,1-disulfonate has a molecular weight of 400.52 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-naphthalen-1-yl 1-O'-propan-2-yl pentane-1,1-disulfonate is sourced from PubChem (CID 174257526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).