ethane;naphthalene;(propan-2-ylideneamino) methanesulfonate

C16H23NO3S — CID 91035105

IUPACethane;naphthalene;(propan-2-ylideneamino) methanesulfonate
SMILESCC.CC(C)=NOS(C)(=O)=O.c1ccc2ccccc2c1
InChIInChI=1S/C10H8.C4H9NO3S.C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-4(2)5-8-9(3,6)7;1-2/h1-8H;1-3H3;1-2H3
InChIKeyDNIYKGRQPKLIDH-UHFFFAOYSA-N
MW309.43 g/mol
LogP4.22
Rot. Bonds2

About ethane;naphthalene;(propan-2-ylideneamino) methanesulfonate

ethane;naphthalene;(propan-2-ylideneamino) methanesulfonate (PubChem CID 91035105) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is ethane;naphthalene;(propan-2-ylideneamino) methanesulfonate.

Molecular Properties

Compound Nameethane;naphthalene;(propan-2-ylideneamino) methanesulfonate
PubChem CID91035105
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Nameethane;naphthalene;(propan-2-ylideneamino) methanesulfonate
SMILESCC.CC(C)=NOS(C)(=O)=O.c1ccc2ccccc2c1
InChIInChI=1S/C10H8.C4H9NO3S.C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-4(2)5-8-9(3,6)7;1-2/h1-8H;1-3H3;1-2H3
InChIKeyDNIYKGRQPKLIDH-UHFFFAOYSA-N
XLogP4.22
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

acetone O-(2-naphthylsulfonyl)oxime
CID 155902980
[(2,2,2-Trifluoro-1-naphthalen-1-ylethylidene)amino] methanesulfonate
CID 85778915
[(Z)-(2,2,2-trifluoro-1-naphthalen-1-ylethylidene)amino] methanesulfonate
CID 87123711
[(6-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] methanesulfonate
CID 139809836
(1-Naphthalen-1-ylethylideneamino) trifluoromethanesulfonate
CID 149620163
[(1,5-Difluoro-2,4-dinaphthalen-2-ylpentan-3-ylidene)amino] methanesulfonate
CID 174585330
[(1,1,1,5,5,5-Hexafluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate
CID 174902480
[(1,5-Difluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate
CID 175265094
{[3,4-dihydro-1(2H)-naphthalenylidenamino]oxy}(methyl)dioxo-lambda~6~-sulfane
CID 9657416
N-[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]methanesulfonamide
CID 101864528
(NE)-N-(3,4-dihydro-2H-naphthalen-1-ylidene)-2-methylpropane-2-sulfonamide
CID 135056951
(NZ)-N-[(E)-1,3-diphenylbut-2-enylidene]methanesulfonamide
CID 176435058

Frequently Asked Questions

What is the IUPAC name of ethane;naphthalene;(propan-2-ylideneamino) methanesulfonate?
The IUPAC name of ethane;naphthalene;(propan-2-ylideneamino) methanesulfonate (CID 91035105) is ethane;naphthalene;(propan-2-ylideneamino) methanesulfonate.
What is the SMILES notation for ethane;naphthalene;(propan-2-ylideneamino) methanesulfonate?
The canonical SMILES for ethane;naphthalene;(propan-2-ylideneamino) methanesulfonate is CC.CC(C)=NOS(C)(=O)=O.c1ccc2ccccc2c1.
What is the InChIKey of ethane;naphthalene;(propan-2-ylideneamino) methanesulfonate?
The InChIKey is DNIYKGRQPKLIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C4H9NO3S.C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-4(2)5-8-9(3,6)7;1-2/h1-8H;1-3H3;1-2H3.
What are the key properties of ethane;naphthalene;(propan-2-ylideneamino) methanesulfonate?
ethane;naphthalene;(propan-2-ylideneamino) methanesulfonate has a molecular weight of 309.43 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;naphthalene;(propan-2-ylideneamino) methanesulfonate is sourced from PubChem (CID 91035105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).