7-[(2,3,3-trimethyl-1,2-dihydroindol-5-yl)sulfonyloxy]heptanoic acid

C18H27NO5S — CID 166692459

IUPAC7-[(2,3,3-trimethyl-1,2-dihydroindol-5-yl)sulfonyloxy]heptanoic acid
SMILESCC1Nc2ccc(S(=O)(=O)OCCCCCCC(=O)O)cc2C1(C)C
InChIInChI=1S/C18H27NO5S/c1-13-18(2,3)15-12-14(9-10-16(15)19-13)25(22,23)24-11-7-5-4-6-8-17(20)21/h9-10,12-13,19H,4-8,11H2,1-3H3,(H,20,21)
InChIKeyQFMCMOJNZQSZNF-UHFFFAOYSA-N
MW369.48 g/mol
LogP3.52
Rot. Bonds9

About 7-[(2,3,3-trimethyl-1,2-dihydroindol-5-yl)sulfonyloxy]heptanoic acid

7-[(2,3,3-trimethyl-1,2-dihydroindol-5-yl)sulfonyloxy]heptanoic acid (PubChem CID 166692459) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is 7-[(2,3,3-trimethyl-1,2-dihydroindol-5-yl)sulfonyloxy]heptanoic acid.

Molecular Properties

Compound Name7-[(2,3,3-trimethyl-1,2-dihydroindol-5-yl)sulfonyloxy]heptanoic acid
PubChem CID166692459
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Name7-[(2,3,3-trimethyl-1,2-dihydroindol-5-yl)sulfonyloxy]heptanoic acid
SMILESCC1Nc2ccc(S(=O)(=O)OCCCCCCC(=O)O)cc2C1(C)C
InChIInChI=1S/C18H27NO5S/c1-13-18(2,3)15-12-14(9-10-16(15)19-13)25(22,23)24-11-7-5-4-6-8-17(20)21/h9-10,12-13,19H,4-8,11H2,1-3H3,(H,20,21)
InChIKeyQFMCMOJNZQSZNF-UHFFFAOYSA-N
XLogP3.52
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
5-[2-[2-[2-(4-methylphenyl)sulfonylperoxyethoxy]ethoxy]ethoxy]pentanoic acid
CID 168842473
6-(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoic acid
CID 67110317
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
sodium 4-(11-carboxyundecoxy)benzenesulfonate
CID 154729596
sodium;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide
CID 163296952
3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid
CID 164864429
4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid
CID 146627340
7-(6-ethoxy-6-oxohexyl)-2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-5-sulfonic acid
CID 139945209
(11,11,11-trifluoro-8-oxoundecyl) 4-methylbenzenesulfonate
CID 90276509
6-(2,3,3-trimethyl-5,7-disulfo-2H-benzo[g]indol-1-yl)hexanoic acid
CID 154313819

Frequently Asked Questions

What is the IUPAC name of 7-[(2,3,3-trimethyl-1,2-dihydroindol-5-yl)sulfonyloxy]heptanoic acid?
The IUPAC name of 7-[(2,3,3-trimethyl-1,2-dihydroindol-5-yl)sulfonyloxy]heptanoic acid (CID 166692459) is 7-[(2,3,3-trimethyl-1,2-dihydroindol-5-yl)sulfonyloxy]heptanoic acid.
What is the SMILES notation for 7-[(2,3,3-trimethyl-1,2-dihydroindol-5-yl)sulfonyloxy]heptanoic acid?
The canonical SMILES for 7-[(2,3,3-trimethyl-1,2-dihydroindol-5-yl)sulfonyloxy]heptanoic acid is CC1Nc2ccc(S(=O)(=O)OCCCCCCC(=O)O)cc2C1(C)C.
What is the InChIKey of 7-[(2,3,3-trimethyl-1,2-dihydroindol-5-yl)sulfonyloxy]heptanoic acid?
The InChIKey is QFMCMOJNZQSZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-13-18(2,3)15-12-14(9-10-16(15)19-13)25(22,23)24-11-7-5-4-6-8-17(20)21/h9-10,12-13,19H,4-8,11H2,1-3H3,(H,20,21).
What are the key properties of 7-[(2,3,3-trimethyl-1,2-dihydroindol-5-yl)sulfonyloxy]heptanoic acid?
7-[(2,3,3-trimethyl-1,2-dihydroindol-5-yl)sulfonyloxy]heptanoic acid has a molecular weight of 369.48 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,3,3-trimethyl-1,2-dihydroindol-5-yl)sulfonyloxy]heptanoic acid is sourced from PubChem (CID 166692459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).