3-(3,3-dimethyl-2-propa-1,2-dienylideneindol-1-yl)propane-1-sulfonate

C16H18NO3S- — CID 59809422

IUPAC3-(3,3-dimethyl-2-propa-1,2-dienylideneindol-1-yl)propane-1-sulfonate
SMILESC=C=C=C1N(CCCS(=O)(=O)[O-])c2ccccc2C1(C)C
InChIInChI=1S/C16H19NO3S/c1-4-8-15-16(2,3)13-9-5-6-10-14(13)17(15)11-7-12-21(18,19)20/h5-6,9-10H,1,7,11-12H2,2-3H3,(H,18,19,20)/p-1
InChIKeyABEXYBAOOSHSHT-UHFFFAOYSA-M
MW304.39 g/mol
LogP2.54
Rot. Bonds4

About 3-(3,3-dimethyl-2-propa-1,2-dienylideneindol-1-yl)propane-1-sulfonate

3-(3,3-dimethyl-2-propa-1,2-dienylideneindol-1-yl)propane-1-sulfonate (PubChem CID 59809422) has the molecular formula C16H18NO3S- and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-(3,3-dimethyl-2-propa-1,2-dienylideneindol-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(3,3-dimethyl-2-propa-1,2-dienylideneindol-1-yl)propane-1-sulfonate
PubChem CID59809422
Molecular FormulaC16H18NO3S-
Molecular Weight304.39 g/mol
Exact Mass304.10
IUPAC Name3-(3,3-dimethyl-2-propa-1,2-dienylideneindol-1-yl)propane-1-sulfonate
SMILESC=C=C=C1N(CCCS(=O)(=O)[O-])c2ccccc2C1(C)C
InChIInChI=1S/C16H19NO3S/c1-4-8-15-16(2,3)13-9-5-6-10-14(13)17(15)11-7-12-21(18,19)20/h5-6,9-10H,1,7,11-12H2,2-3H3,(H,18,19,20)/p-1
InChIKeyABEXYBAOOSHSHT-UHFFFAOYSA-M
XLogP2.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.54
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

sodium 3-[(2E)-2-[(2E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-piperazin-1-ium-1-ylidenecyclohexylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
CID 77282677
3-[2-[[3-[[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;bis(pyridin-1-ium)
CID 139261562
3-[2-[5-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
CID 59088417
potassium 4-[(2E)-2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 91866385
1-(3-bromopropyl)-3,3-dimethylindol-2-one
CID 15881759
potassium 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
CID 24944054
4-(1,1-dimethyl-2-oxobenzo[e]indol-3-yl)butane-1-sulfonate
CID 2326833
4-[(2E)-2-[(E)-3-[5-[(2-iodoacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 11628898
1-(5-bromopentyl)-3,3-dimethylindol-2-one
CID 80500399
1-(3-methoxypropyl)-3,3-dimethylindol-2-one
CID 66707162
3-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-hydroxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
CID 135697572
sodium 6-phenothiazin-10-ylhexane-1-sulfonate
CID 57336662

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-2-propa-1,2-dienylideneindol-1-yl)propane-1-sulfonate?
The IUPAC name of 3-(3,3-dimethyl-2-propa-1,2-dienylideneindol-1-yl)propane-1-sulfonate (CID 59809422) is 3-(3,3-dimethyl-2-propa-1,2-dienylideneindol-1-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(3,3-dimethyl-2-propa-1,2-dienylideneindol-1-yl)propane-1-sulfonate?
The canonical SMILES for 3-(3,3-dimethyl-2-propa-1,2-dienylideneindol-1-yl)propane-1-sulfonate is C=C=C=C1N(CCCS(=O)(=O)[O-])c2ccccc2C1(C)C.
What is the InChIKey of 3-(3,3-dimethyl-2-propa-1,2-dienylideneindol-1-yl)propane-1-sulfonate?
The InChIKey is ABEXYBAOOSHSHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19NO3S/c1-4-8-15-16(2,3)13-9-5-6-10-14(13)17(15)11-7-12-21(18,19)20/h5-6,9-10H,1,7,11-12H2,2-3H3,(H,18,19,20)/p-1.
What are the key properties of 3-(3,3-dimethyl-2-propa-1,2-dienylideneindol-1-yl)propane-1-sulfonate?
3-(3,3-dimethyl-2-propa-1,2-dienylideneindol-1-yl)propane-1-sulfonate has a molecular weight of 304.39 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-2-propa-1,2-dienylideneindol-1-yl)propane-1-sulfonate is sourced from PubChem (CID 59809422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).