(6,7-dihydroxynaphthalen-1-yl) pentane-1-sulfonate

C15H18O5S — CID 174485461

IUPAC(6,7-dihydroxynaphthalen-1-yl) pentane-1-sulfonate
SMILESCCCCCS(=O)(=O)Oc1cccc2cc(O)c(O)cc12
InChIInChI=1S/C15H18O5S/c1-2-3-4-8-21(18,19)20-15-7-5-6-11-9-13(16)14(17)10-12(11)15/h5-7,9-10,16-17H,2-4,8H2,1H3
InChIKeyUWHHIIBUUBVEOG-UHFFFAOYSA-N
MW310.37 g/mol
LogP3.15
Rot. Bonds6

About (6,7-dihydroxynaphthalen-1-yl) pentane-1-sulfonate

(6,7-dihydroxynaphthalen-1-yl) pentane-1-sulfonate (PubChem CID 174485461) has the molecular formula C15H18O5S and a molecular weight of 310.37 g/mol. Its IUPAC name is (6,7-dihydroxynaphthalen-1-yl) pentane-1-sulfonate.

Molecular Properties

Compound Name(6,7-dihydroxynaphthalen-1-yl) pentane-1-sulfonate
PubChem CID174485461
Molecular FormulaC15H18O5S
Molecular Weight310.37 g/mol
Exact Mass310.09
IUPAC Name(6,7-dihydroxynaphthalen-1-yl) pentane-1-sulfonate
SMILESCCCCCS(=O)(=O)Oc1cccc2cc(O)c(O)cc12
InChIInChI=1S/C15H18O5S/c1-2-3-4-8-21(18,19)20-15-7-5-6-11-9-13(16)14(17)10-12(11)15/h5-7,9-10,16-17H,2-4,8H2,1H3
InChIKeyUWHHIIBUUBVEOG-UHFFFAOYSA-N
XLogP3.15
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

naphthalen-1-yl pentadecane-1-sulfonate
CID 87678108
naphthalen-1-yl pentane-1-sulfonate;neodymium
CID 174595330
calcium;hydride;naphthalen-1-yl dodecane-1-sulfonate
CID 174591731
(7-dodecylnaphthalen-1-yl) dodecane-1-sulfonate
CID 88656179
phenyl dodecane-1-sulfonate;titanium
CID 174899934
3-hydroxy-5-undec-1-enoxynaphthalene-2-carboxylic acid
CID 54431654
[3-[(2-dodecylsulfonyloxyphenyl)carbamoylamino]phenyl] dodecane-1-sulfonate
CID 142536602
[2,3-bis(2-chloroethylsulfonyloxy)phenyl] 2-chloroethanesulfonate
CID 19421172
[3-[2-(trifluoromethoxy)phenoxy]phenyl] pentane-1-sulfonate
CID 20738786
(7-fluoronaphthalen-1-yl) methanesulfonate
CID 87898850
oxo-(6-pentylsulfonylnaphthalen-1-yl)sulfanium
CID 174268966
butyl naphthalen-1-yl sulfate
CID 154488689

Frequently Asked Questions

What is the IUPAC name of (6,7-dihydroxynaphthalen-1-yl) pentane-1-sulfonate?
The IUPAC name of (6,7-dihydroxynaphthalen-1-yl) pentane-1-sulfonate (CID 174485461) is (6,7-dihydroxynaphthalen-1-yl) pentane-1-sulfonate.
What is the SMILES notation for (6,7-dihydroxynaphthalen-1-yl) pentane-1-sulfonate?
The canonical SMILES for (6,7-dihydroxynaphthalen-1-yl) pentane-1-sulfonate is CCCCCS(=O)(=O)Oc1cccc2cc(O)c(O)cc12.
What is the InChIKey of (6,7-dihydroxynaphthalen-1-yl) pentane-1-sulfonate?
The InChIKey is UWHHIIBUUBVEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5S/c1-2-3-4-8-21(18,19)20-15-7-5-6-11-9-13(16)14(17)10-12(11)15/h5-7,9-10,16-17H,2-4,8H2,1H3.
What are the key properties of (6,7-dihydroxynaphthalen-1-yl) pentane-1-sulfonate?
(6,7-dihydroxynaphthalen-1-yl) pentane-1-sulfonate has a molecular weight of 310.37 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dihydroxynaphthalen-1-yl) pentane-1-sulfonate is sourced from PubChem (CID 174485461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).